materials
Article
Numerical Simulation of an Inverted Perovskite Solar Cell
Using a SiOx Layer as Down-Conversion Energy Material to
Improve Efficiency and Stability
Ezequiel Paz Totolhua 1 , Jesús Carrillo López 1, *, Alfredo Benítez Lara 2 , Karim Monfil Leyva 1 ,
Ana C. Piñón Reyes 3 , Javier Flores-Méndez 1,3 and José Alberto Luna López 1, *
Citation: Paz Totolhua, E.; Carrillo
López, J.; Benítez Lara, A.; Monfil
Leyva, K.; Piñón Reyes, A.C.;
Flores-Méndez, J.; Luna López, J.A.
Numerical Simulation of an Inverted
Perovskite Solar Cell Using a SiOx
Layer as Down-Conversion Energy
Material to Improve Efficiency and
Stability. Materials 2023, 16, 7445.
https://doi.org/10.3390/
ma16237445
Academic Editor: Federico Bella
Received: 28 October 2023
Revised: 21 November 2023
Accepted: 24 November 2023
Published: 30 November 2023
Copyright: © 2023 by the authors.
Licensee MDPI, Basel, Switzerland.
This article is an open access article
distributed under the terms and
conditions of the Creative Commons
Attribution (CC BY) license (https://
creativecommons.org/licenses/by/
4.0/).
Materials 2023, 16, 7445. https://doi.org/10.3390/ma16237445
1 Centro de Investigaciones en Dispositivos Semiconductores (CIDS-ICUAP), Benemérita Universidad
Autónoma de Puebla (BUAP), Col. San Manuel, Cd. Universitaria, Av. San Claudio y 14 Sur,
Puebla 72570, Mexico; ezequiel.paz@alumno.buap.mx (E.P.T.); karim.monfil@correo.buap.mx (K.M.L.);
javier.flores@puebla.tecnm.mx (J.F.-M.)
2 Centro de Investigaciones en Óptica, A.C. (CIO), Lomas del Bosque 115, Colonia Lomas del Campestre, León,
Guanajuato 37150, Mexico; alfredbl@cio.mx
3 Tecnológico Nacional de México/I.T. Puebla, Av. Tecnológico No. 420, Maravillas, Puebla 72220, Mexico;
anacecilia.pinon@puebla.tecnm.mx
* Correspondence: jesus.carrillolopez@viep.com.mx (J.C.L.); jose.luna@correo.buap.mx (J.A.L.L.)
Abstract: Inverted perovskite solar cells (PSCs) have gained much attention due to their low hys-
teresis effect, easy fabrication, and good stability. In this research, an inverted perovskite solar cell
ITO/PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Ag structure was simulated and optimized using SCAPS-1D
version 3.3.10 software. The influence on the device of parameters, including perovskite thickness,
total defect density, series and shunt resistances, and operating temperature, are discussed and
analyzed. With optimized parameters, the efficiency increased from 13.47% to 18.33%. Then, a new
SiOx /ITO/PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Ag device was proposed which includes a silicon-rich
oxide (SiOx ) layer. This material was used as the down-conversion energy material, which converts
high-energy photons (ultraviolet UV light) into low-energy photons (visible light), improving the
stability and absorption of the device. Finally, with SiOx , we obtained an efficiency of 22.46% in the
simulation. Therefore, the device with the SiOx layer is the most suitable as it has better values for
current density–voltage output and quantum efficiency than the device without SiOx .
Keywords: inverted PSCs; simulation and optimization; down-conversion; silicon-rich oxide; power
conversion efficiency; SCAPS-1D software
1. Introduction
Perovskite solar cells (PSCs) have become a focus of research since they appeared in
2009 and are currently the most promising devices of the future. In just a few years, they
have made significant progress, and it has been demonstrated that the power conversion
efficiency (PCE) has already reached 25.5%, which is comparable to silicon (Si), gallium
arsenide (GaAs) and cadmium telluride (CdTe) technology [1]. Most perovskite solar cells
(PSCs) have the traditional vertical structure (n-i-p type). Nevertheless, vertical structure
devices suffer from severe hysteresis effects and have poor stability. In contrast, the inverted
or p-i-n type structure has good interface stability and fewer faulty states between the
interfaces, and it is also possible to fabricate flexible devices at low temperatures [2].
Meanwhile, metal-organic perovskite (CH 3 NH3 PbI3 ) remains one of the materials
used in perovskite solar cells due to its simple synthesis process, low cost, and high
performance [3]. Nevertheless, its instability and rapid environmental degradation remain
obstacles to its commercialization [4]. In addition, methylammonium lead iodide perovskite
(CH 3 NH3 PbI3 ) has many advantages: high absorption coefficient, tunable band gap, high
https://www.mdpi.com/journal/materials
Materials 2023, 16, 7445 2 of 17

charge carrier mobilities, low trap density, long carrier recombination time and small
exciton binding energy [5].
Although methylammonium lead iodide perovskite has good photovoltaic character-
istics, scientists are now using other cations to replace lead (Pb). Pb is not environmentally
friendly and has deleterious effects on humans and the environment. Consequently, nu-
merous theoretical analyses have shown that inorganic perovskites based on CsSnI3 and
MASnI3 achieve high efficiency close to their Shockley–Queisser theoretical PCE value
(33.7%). These perovskites can be an alternative to improve stability, reduce resistance to
degradation, reduce costs, and minimize recombination of the generated carriers [6,7].
In addition, scientists are exploring the field of perovskite solar cells with different con-
figurations. Some alternatives involve the replacement of or variations in electron and hole
transport layers (HTLs and ETLs), the substitution of cations in the perovskite layer, and
the use of intermediate or outer layers in the cells to achieve higher efficiency and improve
the spectral response. Improving the utilization of the incident solar spectrum may be an
approach to increasing the performance of perovskite solar cells because they currently
have problems with their stability due to humidity and oxygen in the environment [8].
Existing silicon and perovskite solar cells can utilize only a fraction of the solar radiation,
ranging from the visible to the near infrared. In other words, the ultraviolet (UV) regions
are not used and are considered harmful [9]. As a result, the first requirement for choosing
a down-conversion energy material is that its absorption should be in the ultraviolet UV
range and should not overlap with the absorption of perovskite. The down-conversion ef-
fect can be produced by materials such as lanthanides and non-lanthanides [10]. Although
these materials produce the down-conversion effect, they are difficult to fabricate or too
expensive because they are rare earths. An alternative to solve spectral mismatch losses,
improve stability, and increase efficiency is to apply a silicon-rich oxide (SiOx ) layer on
a perovskite solar cell. This material is a silicon oxide out of stichometry that contains
nanoislands and nanocrystals due to the excess silicon embedded in a silicon dioxide matrix
and that emits red light when illuminated with ultraviolet UV radiation [11]. In addition,
previous studies have shown that using a SiOx film as a top coating on silicon solar cells
can improve the J-V curve and external quantum efficiency (EQE) values. In these cases,
SiOx has been obtained by LPCVD and HFCVD, resulting in efficient photoluminescence
and transmittance values [11,12].
In this work, an inverted perovskite solar cell, ITO/PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Ag,
was numerically simulated and analyzed. Parameters such as perovskite thickness, defect densi-
ties, series and shunt resistances, and operating temperature were optimized for this device, reach-
ing an efficiency of 18.33%. Then, a new device model was proposed SiOx/ITO/PEDOT:PSS/
CH3 NH3 PbI3 /PCBM/Ag, which includes a SiOx layer as the down-conversion energy material,
resulting in an efficiency increase of 22.46%. Furthermore, the photovoltaic characteristics of the
experimentally obtained SiOx were analyzed and corroborated for application in perovskite solar
cells. For the latter simulation, the current–voltage output characteristics and quantum efficiency
were better than those of the device without SiOx.

2. Materials and Methods

2.1. Device Structure
The structure of the simulated inverted planar perovskite solar cell has the configu-
ration ITO/PEDOT:PSS/CH3 NH3 PbI3 //PCBM/Ag, where silver (Ag) is the back metal
contact; Phenyl-C61-butyric acid and methyl ester (PCBM) form the electron transporting
layer (ETL); Methylammonium Lead Iodide (CH3 NH3 PbI3 ) is the perovskite absorber
layer; poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS) is the hole
transporting layer (HTL); and indium-doped tin oxide (ITO) is the front contact [13]. Mean-
while, the proposed SiOx /ITO/PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Ag model is a device
that includes a silicon-rich oxide (Si Ox ) layer as the down-conversion energy material
on the outside of the cell. The two structures of the inverted perovskite solar device are
shown in Figure 1a,b, and the energy band diagram is shown in Figure 1c. The energy
Materials 2023, 16, x FOR PEER REVIEW 3 of 18

Meanwhile, the proposed SiOx /ITO/PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Ag model is a de-
Materials 2023, 16, 7445 vice that includes a silicon-rich oxide (SiOx ) layer as the down-conversion energy mate- 3 of 17
rial on the outside of the cell. The two structures of the inverted perovskite solar device
are shown in Figure 1a,b, and the energy band diagram is shown in Figure 1c. The energy
band
band diagram
diagram proposed
proposed provides
provides the
the validation
validation of
of the
the model
model as
as the
the band
band gap
gap of
of each
each layer
layer
is perfectly aligned for the light to reach the absorber and for charge extraction and trans-
is perfectly aligned for the light to reach the absorber and for charge extraction and transfer
fer to occur
to occur in the
in the solar
solar cell.cell.

(a) (b)

(c)
Figure
Figure 1.
1. Schematic
Schematicdiagram
diagramof
of(a)
(a)an
aninverted
invertedPSC,
PSC,(b)
(b)an
aninverted
invertedPSC
PSCwith
with SiO
SiOxx,, and
and (c)
(c) general
general
energy band diagram.
energy band diagram.

2.2. Numerical
2.2. Numerical Method
Method
The simulation
The simulationwas wasperformed
performed in the
in SCAPS-1D
the SCAPS-1D software versionversion
software 3.3.10 under
3.3.10AM1.5G
under
illumination
AM1.5G and at anand
illumination ambient room temperature
at an ambient of 300 K.ofThe
room temperature 300SCAPS-1D software,
K. The SCAPS-1D de-
soft-
veloped
ware, by Professor
developed Marc Burgelman
by Professor of the Department
Marc Burgelman of Electronics
of the Department and Information
of Electronics and In-
Systems (ELIS)
formation at the
Systems University
(ELIS) at the of Ghent in of
University Belgium,
Ghent in hasBelgium,
been usedhastobeen
model andtosimulate
used model
perovskite solar cells [14]. The software solves the semiconductor equations
and simulate perovskite solar cells [14]. The software solves the semiconductor equations in one dimen-
sion
in oneindimension
a steady statein a[15,16].
steadyThe main
state equations
[15,16]. are the
The main Poissonare
equations Equation (1), theEquation
the Poisson electron
continuity Equation (2), the hole continuity Equation (3), the electron
(1), the electron continuity Equation (2), the hole continuity Equation (3), the electron charge transport
Equation
charge (4), theEquation
transport hole charge transport
(4), the Equation
hole charge (5), and
transport the absorption
Equation coefficient
(5), and the absorption(6),
which are solved
coefficient until
(6), which convergence
are solved untiloccurs [17]. occurs [17].
convergence
2
dE dEd2 φ(dx)ϕ(x) q q + −

= =2 = = p(px)x−- nn(xx) +
+ ND (xx) -−NN
A Ax(x+
)p+t pxt (x- )n−
t xnt (x) (1)
(1)
dx dxdx dx ε0ε0r εr
2 D

where
where EE isisthe
theelectric
electricfield,
field,φ ϕ is the
is the electrostatic
electrostatic potential,
potential, q is qtheiselectron
the electron charge,
charge, 𝜀
ε 0 is the
+ + −
is the permittivity
permittivity of vacuum,
of vacuum, εr is relative
εr is relative permittivity,
permittivity, ND is theN D is thedonor
ionized ionized donor concen-
concentration, NA
tration, NA isacceptor
is the ionized the ionized acceptor
density, and ndensity,
(x) and pand n xtheand
(x) are p x are
densities the densities
of electrons of elec-
and holes. In
trons and holes. In addition, p
addition, pt (x) y nt (x) represents x y n x
t the trapped
t represents the trapped holes and electrons
holes and electrons as a function of x. as a
function of x.
dJn
= G − Un (2)
dx

dJp
= G − Up (3)
dx
Materials 2023, 16, 7445 4 of 17

G is the carrier generation rate, Un and Up are the recombination rates for electrons
and holes, and Jn and Jp are electron and hole current densities, respectively.

dn dφ
Jn = Dn + µn n (4)
dx dx

dp dφ
Jp = Dp
+ µp p (5)
dx dx
Dn and Dp are the electron and hole diffusion coefficients, and µn and µp are the
electron and hole mobility, respectively.

B q
α(λ) = (A+ ) hν − Eg (6)
hν
A and B are constants, h is the Planck constant, ν is the frequency of photons, and Eg
is the band gap of the absorber layer.

2.3. Simulation Parameters

The physical, optical, and electrical parameters were obtained from a review of the
scientific literature and are summarized in Table 1. The parameters used for the silicon-rich
silicon oxide (Si Ox ) layer correspond to a SiO2 layer. Nevertheless, we experimentally
obtained the layer thickness, photoluminescence, transmittance, absorption coefficient,
and band gap for simulation purposes. Subsequently, Table 2 shows the parameters for
interface defect densities and the electrical parameters of the metallic back contact.

Table 1. Optical and electrical parameters used for simulation.

Perovskite PCBM
SiOx ITO PEDOT:PSS (HTL)
Parameters CH3 HN3 PbI3 (ETL)
[18] [19–21] [22–24]
[25–27] [28–30]
Thickness (nm) 90 100 40 300 80
Band gap, Eg ( eV) 3.8 3.5 2.2 1.55 2.1
Electron affinity, χ ( eV) 0.950 2.3 2.9 3.9 4.1
Relative permittivity, ε 3.9 9 2.3 18 4
Effective CB density of states, Nc (1/ cm3 2.8 × 1018 2.2 × 1018 2.2 × 1018 2.2 × 1018 2.5 × 1019


Effective VB density
of states,
2.6 × 1019 1.8 × 1019 2.8 × 1018 1.9 × 1019 2.5 × 1019
Nv (1/ cm3
7 7 7 7
Electron thermal velocity, Vn (cm/s) 1 × 10 1 × 10 1 × 10 1 × 10 1 × 107
Hole thermal velocity, 7 7 7 7
1 × 10 1 × 10 1 × 10 1 × 10 1 × 107
Vp (cm/s)
3
Electron mobility, µn (cm2 /Vs) 1.5 × 10 31 0.0002 3 0.01
Hole mobility, µp (cm2 /Vs) 4.5 × 103 50 0.02 17 0.01
Donor concentration, ND (1/ cm3
1 × 1015 5 × 1017


0 0 0
Acceptor concentration, NA (1/
cm3 2 × 1018 2 × 1016 1 × 1018 1 × 1015 0
Defect density, Nt (1/ cm3 1015 1015 1015 1017 1015

Table 2. Simulation parameters for defects and metal contact.

CH3 HN3 PbI3 HTL/Perovskite Perovskite/ETL

Parameters
[25,31,32] [25] [25]
Defect type Neutral Neutral Neutral
Electron capture cross section cm2 1 × 10−15 1 × 10−15 1 × 10−15


2 1 × 10−15 1 × 10−15 1 × 10−15


Hole capture cross section cm
Energetic distribution Gaussian Single Single
Reference for defect energy level Et Below Ec Above EV Above EV
Energy level with respect to reference ( eV)
0.65 0.6 0.6
Total density (integrated over all energies) (1/ cm3 1017 1 × 1015 1 × 1015
Silver (Ag)
Parameters
[33,34]
Work function ( eV) 4.26
Surface recombination velocity of electrons (cm/s) 107
Surface recombination velocity of holes (cm/s) 105
 Total density (integrated over all energies) (1/cm3 ) 1017 1 × 1015 1 × 1015
Silver (Ag)
Parameters
[33,34]
Work function (eV) 4.26
Surface
Materials recombination
2023, velocity of electrons (cm/s)
16, 7445 107 5 of 17
5
Surface recombination velocity of holes (cm/s) 10

3. Results and Discussion

Absorption Coefficient
3.1. Absorption Coefficient of Perovskite Layer
coefficient of the perovskite active layer was obtained from
The simulated absorption coefficient
SCAPS-1D software. We extracted the data and plotted them in Figure 2. We can observe
that the
that the absorption
absorptionisishigher
higherininthe
theshort
short wavelength
wavelength region
region (300
(300 nmnm to 500
to 500 nm)nm)
andand
de-
decreases at long wavelengths (600 nm to 800 nm) until it drops to
creases at long wavelengths (600 nm to 800 nm) until it drops to zero. zero.

5x105

Absorption coefficient α(cm-1)

5 Perovskite (CH3NH3PbI3)
5x10
4x105
Absorption coefficient α(cm-1)

3x105

4x105
2x105

1x105
3x105
0
1.5 2.0 2.5 3.0 3.5 4.0
Energy (eV)

2x105

1x105
Perovskite (CH3NH3PbI3)

0
300 400 500 600 700 800
Wavelength (nm)
Figure
Figure 2.
2. The
The absorption
absorption coefficient
coefficient of
of the
the perovskite active layer
perovskite active layer simulated
simulated in
in SCAPS-1D.
SCAPS-1D.

3.2. Effect
3.2. Effect ofof Perovskite
Perovskite Layer
Layer Thickness
Thickness
Optimal selection
Optimal selection of perovskite layer
of perovskite layer thickness
thickness is is necessary
necessary to obtain aa solar
to obtain solar cell
cell with
with
efficient output values [35]. According to the literature, a thin perovskite layer is not not
efficient output values [35]. According to the literature, a thin perovskite layer is ad-
advantageous
vantageous duedue to weak
to weak lightlight absorption,
absorption, resulting
resulting in deficient
in deficient short-circuit
short-circuit current
current den-
density
sity (Jsc )(Jand
sc ) and power
power conversion
conversion energy
energy (PCEvalues.
(PCE) ) values.Similarly,
Similarly,a alarge
largethickness
thickness is is not
not
beneficial because there will be a significant path required to transfer
beneficial because there will be a significant path required to transfer the photo-generatedthe photo-generated
charge carriers,
charge carriers, resulting
resulting ininaaweaker
weakerelectric
electricfield,
field,reduced
reducedcarrier
carrierdiffusion
diffusionlength,
length,and and a
a high carrier recombination rate [36]. The decrease in the open-circuit
high carrier recombination rate [36]. The decrease in the open-circuit voltage (Voc and voltage ( V oc ) and
PCE after
PCE after thethe perovskite
perovskite layer
layerthickness
thicknesshas hasreached
reachedthe the optimum
optimum value
value is due
is due to the
to the in-
increase in the saturation current density ( J0 ) , which increases the recombination
crease in the saturation current density J0 , which increases the recombination of charge of charge
carriers. The dependence of open-circuit voltage (Voc ) on the photo-generated current and
the saturation current density (J0 ) is explained by Equation (7) below [37].

KT J
Voc = ln( sc +1) (7)
q J0

where KT q is the thermal voltage, Jsc is the photo-generated current density, and J0 is the
saturation current density.
Figure 3 shows the responses of PCE, FF, Jsc , and Voc as a function of the perovskite
layer thickness. The variation was from 50 nm to 1000 nm, and all other parameters in
Table 1 remained constant in the simulation. Furthermore, in Figure 3, Voc initially increases
from 1.078 V to 1.115 V as the thickness increases from 0 to 600 nm and then saturates
and tends to decrease slightly at higher values of perovskite thickness. The decrease in
Voc with thickness is due to the increment in saturation current density. Meanwhile, Jsc
increases rapidly from 9.7 mA/cm2 to 21.5 mA/cm2 over a thickness range from 50 nm to
1000 nm. The increase in Jsc is due to a higher rate of charge carrier generation. Moreover,
FF decreases from 81.9% to 80% in the 200 nm to 1000 nm thickness range, which is due
to an increase in series resistance and internal power dissipation in the thick absorber
layer, while PCE steadily increases in the thickness range from 0 to 500 nm, obtaining an
 saturates and tends to decrease slightly at higher values of perovskite thickness. The de-
crease in Voc with thickness is due to the increment in saturation current density. Mean-
while, Jsc increases rapidly from 9.7 mA/cm2 to 21.5 mA/cm2 over a thickness range
from 50 nm to 1000 nm. The increase in Jsc is due to a higher rate of charge carrier gener-
Materials 2023, 16, 7445 ation. Moreover, FF decreases from 81.9% to 80% in the 200 nm to 1000 nm thickness 6 of 17
range, which is due to an increase in series resistance and internal power dissipation in
the thick absorber layer, while PCE steadily increases in the thickness range from 0 to 500
nm, obtaining
efficiency an efficiency
of 18.33%, of 18.33%,
but then starts tobut then starts
decrease to decrease
slightly slightly
in the range fromin600
the to
range
1000from
nm.
600 to 1000 nm. Therefore, an absorber layer between 500 and 600 nm is optimal
Therefore, an absorber layer between 500 and 600 nm is optimal for improving the efficiencyfor im-
proving theperovskite
of inverted efficiency of inverted
solar cells. perovskite solar cells.

100 200 300 400 500 600 700 800 900 1000
21
18
PCE (%)
15
12
9
6
82.8

81.0
FF (%)

79.2

77.4

22.8
Jsc (mA/cm2)

19.0

15.2

11.4

1.120
Voc (V)

1.106

1.092

1.078
100 200 300 400 500 600 700 800 900 1000
Perovskite Thickness (nm)

Figure 3. Photovoltaic
Photovoltaic characteristics
characteristicsof
of PCE
PCE,, FF
FF,, Jsc
sc, and Voc as a function of perovskite layer
thickness.

3.3. Effect
3.3. Effect of
of Perovskite
Perovskite Layer
Layer Defect
Defect Density
Density and
and Interface
Interface Defects
Defects
The total
The total defect
defectdensity
density(N(N)t )ininthe
the perovskite
perovskite absorber
absorber plays
plays a significant
a significant rolerole in
in the
t
the efficiency of the solar cell because defects create a transition energy level
efficiency of the solar cell because defects create a transition energy level between the va- between
the valence and conduction bands functioning as recombination centers in the perovskite
lence and conduction bands functioning as recombination centers in the perovskite layer.
layer. A high recombination rate is associated with the decrement in diffusion length
A high recombination rate is associated with the decrement in diffusion length and life-
and lifetime of carriers, resulting in decay in cell performance [7,28]. Recombination is a
time of carriers, resulting in decay in cell performance [7,28]. Recombination is a process
process in which electron–hole pairs are annihilated, resulting in low values of open circuit
voltage (Voc ), fill factor (FF), and power conversion energy (PCE). Maintaining a controlled
deposition process of the perovskite layer avoids impurities and the production of deep
traps. Controlling the morphology and deposition process reduces the Nt value. Therefore,
it is advisable to consider low defect densities to obtain high output values [25,26]. The
defect density is derived from the Shockley–Read–Hall (SRH) recombination model and is
described by Equation (8) [38].

np−ni 2
RSRH = 
Eg −E
 (8)
Et
( kT t )
 
τ p n + Nc e + τn p+Nv e( kT )

where ni is the charge density of the intrinsic carrier, n and p represent the electron and hole
concentrations, respectively, Et is the energy level of the defect density, and τn,p denotes
the lifetime of charges carriers.
Consequently, the minority carrier lifetime τn,p and the carrier diffusion length LD are
expressed by Equations (9) and (10), respectively [39].

1
τn,p = (9)
Nt σn,p vth
Materials 2023, 16, 7445 7 of 17

s
µ(n, p) kT
LD = τn,p (10)
q
where Nt is the total defect density, σn,p is the capture cross-sectional area for electrons and
holes, vth is the thermal velocity of mobile carriers, and µ(n, p) is the mobility of electrons
and holes. Equations (8) and (9) demonstrate that if the value of Nt increases, the carrier
lifetime τn,p decreases. As a result, both LD and Voc decrease. Therefore, to achieve better
performance, the Nt value of the absorber layer should have a low value [40].
Figure 4a shows the response of PCE, FF, Jsc , and Voc as a function of the defect density
of the absorber layer. The variation in Nt was from 1010 to 1020 cm−3 when considering all
other parameters constant in the simulation. Figure 4a shows a decrease in PCE, FF, Jsc , and
Voc values as Nt increases. Consequently, Voc decreased from 1.10 V to 0.59 V, Jsc decreased
from 19.82 mA/cm2 to 0.09 mA/cm2 , FF decreased from 83.9% to 18%, and PCE decreased
Materials 2023, 16, x FOR PEER REVIEW 8 of 18
from 18.33% to 0.032% when Nt was in the range of 1014 to 1020 cm−3 . The optimal value
defect density for the perovskite layer is when it has a value of 1013 cm−3 [26,28].

1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020

18 18.2
PCE (%)
PCE (%)

12 15.6

6 13.0

0 10.4

84 79.2
FF (%)
FF (%)

63 72.0

42 64.8

21 57.6
Jsc (mA/cm2)

19.8 20.4
Jsc (mA/cm2)

13.2 19.2

6.6 18.0

16.8
0.0
1.19 1.116

1.02 1.104
Voc (V)

Voc (V)

0.85 1.092

0.68 1.080

1.068
1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020
Defect Density-Nt [Perovskite] (1/cm3) Interface Defect Density Nt (1/cm2) for
[PEDOTS:PSS/Perovskite] and [Perovskite/PCBM]

(a) (b)
Figure4.4.Photovoltaic
Photovoltaiccharacteristics
characteristics of
of PCE,
PCE,FF,
FF,J Jsc , and V as a function of defect density of the
Figure sc , and Vococas a function of defect density of the
(a) perovskite layer and (b) HTL/perovskite and perovskite/ETL interfaces.
(a) perovskite layer and (b) HTL/perovskite and perovskite/ETL interfaces.

3.4. On
Effecttheofother
Serieshand,
Resistance Rseries and
the density Shunt Resistance
of interface Rshuntplays an essential role in the
defects also
efficiency of the solar cell due to defects functioning
Series and shunt resistance (Rseries and Rshunt ) also influenceas recombination sites degrading
the efficiency of the so-
the
lar J-V
cell and QE determine
as they (%) outputthe results
shape[41].
and Interface
slope of thedefects are generally
J-V curve. The origindue of to
thechemical
Rseries is
impurities, surface dislocations,
mainly associated with the contacts uncoordinated
(ITO and atoms,
silver) and
and dangling
electrical bonds formed
dissipation on the
occurring
perovskite surface in the fabrication process [42]. Figure 4b shows
in the perovskite and the hole and electron transport layers (HTL and ETL). Meanwhile, the responses of PCE,
FF, J , and V oc as a function of the defect density of the interfaces (HTL/perovskite
the scorigin of the Rshunt is associated with the manifestation of various recombination and
perovskite/ETL). In addition, the variation in N was from 10 10
to 10 20 cm−2 , keeping the
paths, device design, and defects introduced int the deposition process of the layers. Ac-
other
cordingparameters constantlow
to the literature, in the
valuessimulation.
of series As a result,
resistance andthehigh
PCE, FF, Jsc
values of, and
shunt Voc values
resistance
tend to decrease when N varies from 10 14 to 1020 cm−2 . As the defect density of the
allow better performing solar t cells [44]. To understand the effect of Rseries and Rshunt on
interfaces increases, all the
the performance of the perovskite J-V characteristics decrease (11)
solar cell, Equation [43]. of
Fortheexample,
ideal diodeVoc model
decreases
was
from 1.12 V to 1.072 V, J decreases from 20.2 mA/cm 2 to 16.4 mA/cm2 , FF decreases
used [45]. sc

q(V+J*Rserie ) V+J*Rserie
J = JL - J0 e AkT -1 - (11)
Rshunt
In an open-circuit state (when J ≈ 0 mA/cm2 ), the variables Voc and Rshunt form the
Materials 2023, 16, 7445 8 of 17

from 81% to 57.9% and PCE decreases from 18.33% to 10.4%. If the Nt value is below
1015 cm−2 , higher J-V values are obtained. Therefore, the optimal value of Nt of interfaces
is 1013 cm−2 [42,43].

3.4. Effect of Series Resistance Rseries and Shunt Resistance Rshunt

Series and shunt resistance (Rseries and Rshunt ) also influence the efficiency of the solar
cell as they determine the shape and slope of the J-V curve. The origin of the Rseries is
mainly associated with the contacts (ITO and silver) and electrical dissipation occurring
in the perovskite and the hole and electron transport layers (HTL and ETL). Meanwhile,
the origin of the Rshunt is associated with the manifestation of various recombination paths,
device design, and defects introduced in the deposition process of the layers. According to
the literature, low values of series resistance and high values of shunt resistance allow better
performing solar cells [44]. To understand the effect of Rseries and Rshunt on the performance
of the perovskite solar cell, Equation (11) of the ideal diode model was used [45].

q(V+J∗ Rserie ) V + J∗ Rserie

 
[ ]
J = JL − J0 e AkT −1 − (11)
Rshunt

In an open-circuit state (when J ≈ 0 mA/cm2 ), the variables Voc and Rshunt form the
following relationship (Equation (12)).

Voc
Rshunt =   (12)
q(Voc )
[ AkT ]
JL − J0 e −1

where J is the current through the external circuit, JL is the light-induced current density,
J0 is the saturation current density, V is the output voltage, A is the ideality factor, k is
Boltzmann constant, T is the temperature, and q is the electron charge. Consequently, low
Rshunt causes a loss of photovoltage and can also affect the collected photocurrent, while a
high Rseries value mainly affects the FF and Jsc values [44].
To understand the effects of Rseries and Rshunt on the J-V curves, these were varied from
0 to 100 Ω·cm2 and from 500 to 5000 Ω·cm2 , respectively, keeping the other parameters
constant in the simulation. Figure 5a,b shows the responses of PCE, FF, Jsc , and Voc as
a function of Rseries and Rshunt . When Rseries increases from 0 to 100 Ω·cm2 , Voc remains
constant, Jsc decreases from 19.82 mA/cm2 to 9.9 mA/cm2 , and FF decreases from 80% to
25.5%. Consequently, the behavior of PCE is directly proportional to Jsc and FF, so it also
decreases from 18.3% to 2.25% for the same range, as shown in Figure 5a. On the other
hand, when Rshunt increases from 500 Ω·cm2 to 5000 Ω·cm2 , Voc increases from 1.091 V to
1.098 V, Jsc remains constant, FF increases from 75% to 81%, and PCE increases from 16.62%
to 18.2%, as shown in Figure 5b. As a result, the optimal values for Rseries and Rshunt are
3 Ω·cm2 and 4500 Ω·cm2 , respectively.

3.5. Effect of Operating Temperature on Device Characterization

Operating temperature plays an essential role in the efficiency of a solar cell. Under
installation conditions, a solar cell is subjected to temperatures higher than 300 K. Although
theoretical simulation analyses show that at a temperature of 300 K, the solar cell has the
best performance [46,47]. The increase in temperature causes stresses and deformations at
the interfaces that consequently increase the defect density (Nt ), leading to the creation of
recombination centers and a reduction in diffusion length [6]. These factors directly affect
the PCE and FF. The increase in temperature also causes a reduction in the semiconductor
energy band gap, so the photocurrent and Jsc increase due to the decrease in recombination
and the generation of more charge carriers at the interfaces. Equation (13) shows the
relationship between Voc , T, and Eg of perovskite in a solar cell [7].

d(Voc ) Voc − Eg
= (13)
dT T
 To understand the effects of Rseries and Rshunt on the J-V curves, these were varied
from 0 to 100 Ω.cm2 and from 500 to 5000 Ω.cm2 , respectively, keeping the other param-
eters constant in the simulation. Figure 5a,b shows the responses of PCE, FF, Jsc , and
Voc as a function of Rseries and Rshunt . When Rseries increases from 0 to 100 Ω.cm2 , Voc re-
mains constant, Jsc decreases from 19.82 mA/cm2 to 9.9 mA/cm2 , and FF decreases
Materials 2023, 16, 7445 from 80% to 25.5%. Consequently, the behavior of PCE is directly proportional to Jsc and 9 of 17
FF, so it also decreases from 18.3% to 2.25% for the same range, as shown in Figure 5a. On
the other hand, when Rshunt increases from 500 Ω.cm2 to 5000 Ω.cm2 , Voc increases
from 1.091 V to 1.098 V, Jsc remains constant, FF increases from 75% to 81%, and PCE
where T is the operating
increases fromtemperature, Eg as
16.62% to 18.2%, is shown
the band gap,5b.
in Figure and
As q is thethe
a result, electric
optimalcharge. The
values for
rate of change of Vocand
Rseries is inversely Ω.cm2 and 4500
Rshunt are 3proportional toΩ.cm 2
temperature.
, respectively.

0 10 20 30 40 50 60 70 80 90 100 1000 2000 3000 4000 5000

18.0 18.20

PCE (%)
PCE (%)
13.5 17.68

9.0 17.16

4.5 16.64
85

68 79.8
FF (%)

FF (%)
51 77.9

34 76.0

17 74.1
22.5

Jsc (mA/cm2)
Jsc (mA/cm2)

19.8
21.0
16.5
19.5
13.2
18.0
9.9
1.1098
1.68
Voc (V)

Voc (V)
1.1036
1.12
1.0974
0.56
1.0912
0 10 20 30 40 50 60 70 80 90 100 1000 2000 3000 4000 5000

Rseries (Ω.cm2) Rshunt (Ω.cm2)

(a) (b)
Figure 5. Photovoltaic characteristics of PCE, FF, Jsc , and Voc as a function
characteristics of PCE, FF, Jsc , and Voc as a function of (a) of
Materials 2023, 16, x FOR PEER REVIEW 10 of 18 (a) series resistance
Figure 5. Photovoltaic series resistance and
and (b) shunt resistance.
(b) shunt resistance.
3.5. Effect of Operating Temperature on Device Characterization
where T is the operating temperature, Eg is the band gap, and q is the electric charge.
Figure 6 shows the responses
Operating temperature ofplays
PCE, FF, Jsc , role
andinVthe as a function
oc efficiency of a solarofcell.
operating
The rate of change of Voc is inversely proportional to an essential
temperature. Under
temperature in the solar
installation cell. The
conditions, a temperature
solar cell is was
subjected varied
to from
temperatures
Figure 6 shows the responses of PCE, FF, Jsc , and Voc as a function of operating 300 K
higher to
than 390
300 K, main-
K. Alt-
taining all hough
other theoretical
parameters simulation
in the analyses
simulation show that
constant. at a temperature
As
temperature in the solar cell. The temperature was varied from 300 K to 390 K, maintain- oc a of
result, 300
V K, the solar
decreases cell in
has theinbest performance [46,47]. The increase in temperature causes stresses and defor-
value from 1.04 V to 1.02 V, FF decreases from 80.05%
ing all other parameters the simulation constant. As a result, V oc to 78.95%, Jsc slightly increases
decreases in value
from mations at the interfaces
2 , from that consequently
to 78.95%, increase the increases
defect density
from (Ntot ), leading to the
from1.04 V toto
20.02 1.02 V, FFmA/cm
20.05
creation
2
decreases
of and
recombination
80.05%
PCE decreases
centers and a
Jscinslightly
reduction value
in from 18.4%
diffusion length [6]. 17.5%factors
These as the
20.02 to 20.05 mA/cm , and PCE decreases in value from 18.4% to 17.5% as the tempera-
temperature increased
directly from
affect the300
PCE Kand
toFF.
390TheK.increase
Therefore,
in a temperature
temperature also causes ofa300 K is always
reduction in the
ture increased from 300 K to 390 K. Therefore, a temperature of 300 K is always consid-
considered
ered optimum. optimum.
semiconductor energy band gap, so the photocurrent and J sc
increase due to the decrease
in recombination and the generation of more charge carriers at the interfaces. Equation
(13) shows the relationship between Voc , T, and Eg of perovskite in a solar cell [7].
300 310 320 330 340 350 360 370 380 390

18.48 d(Voc ) Voc - Eg

= (13)
PCE (%)

18.20 dT T
17.92

17.64

80.01
FF (%)

79.38

78.75

78.12
22.08
Jsc (mA/cm )
2

22.06

22.04

22.02

1.040
Voc (V)

1.027

1.014

1.001
300 310 320 330 340 350 360 370 380 390
Temperature (K)

Figure 6. Photovoltaic characteristics of PCE, FF, Jsc , and Voc as a function of the operating tem-
Figure 6. Photovoltaic characteristics of PCE, FF, Jsc , and Voc as a function of the operating tempera-
perature of the device.
ture of the device.
3.6. Photovoltaic Properties of Silicon-Rich Oxide (SiOx )
According to the literature, a down-conversion energy material absorbs high-energy
photons (ultraviolet UV light) and subsequently emits low-energy photons (visible light),
where a solar device has the most advantages and sensitivity. The main characteristics of
a down-conversion energy material are high PL photoluminescence in the visible spec-
trum, broadband absorption in the region where the solar cell response spectrum is low,
a high absorption coefficient in the low wavelength region, high transmittance, broadband
Materials 2023, 16, 7445 10 of 17

3.6. Photovoltaic Properties of Silicon-Rich Oxide (SiOx )

According to the literature, a down-conversion energy material absorbs high-energy
photons (ultraviolet UV light) and subsequently emits low-energy photons (visible light),
where a solar device has the most advantages and sensitivity. The main characteristics of a
down-conversion energy material are high PL photoluminescence in the visible spectrum,
broadband absorption in the region where the solar cell response spectrum is low, a
high absorption coefficient in the low wavelength region, high transmittance, broadband
emission where the device response is high, chemical, and environmental stability, low
roughness and finally ease of processing [9,10]. In this section, the properties of the
experimentally obtained silicon-rich oxide (SiOx ) are presented and the main characteristics
of a down-conversion energy material were determined. The SiOx layers were deposited
by co-sputtering RF using Si (200 , 99.99% purity) and SiO2 (200 , 99.99% purity) targets with
a Torr International magnetron sputtering system (13.56 MHz). The RF power applied to
the silicon target was 45 W, while the RF power applied to the SiO2 target was constant at
100 W. The layers were deposited on 1 inch × 1 inch × 1 mm quartz substrates. Before SiOx
deposition, the quartz substrates were cleaned in an ultrasonic bath with xylene, acetone,
and deionized water. In addition, we have considered the best deposition parameters to
obtain a medium silicon excess (of 5.2 at.%) and efficient photoluminescence emission
intensity in the red–blue region before and after thermal annealing [48,49]. The thicknesses
of the silicon-rich oxide SiOx layers were obtained by profilometry with the Vecco Dektak
150 equipment. The thicknesses obtained were 90 nm, 88 nm, and 92 nm for three samples
after thermal annealing.
Photoluminescence spectra were obtained using a Horiba Jobin Yvon NanoLog FR3
device and are shown in Figure 7a. This figure shows the PL photoluminescence spectra
obtained for the SiOx layers before and after thermal annealing. The PL spectra after
thermal annealing show two emission bands: a higher intensity red emission band in
the range of 625 nm to 875 nm with an emission peak centered at 775 nm and a second
lower intensity blue emission band in the range of 375 nm to 525 nm with an emission
peak centered at 425 nm. However, the spectra before thermal annealing only show a
large emission band in the blue region in a range from 375 nm to 575 nm with an emission
peak centered at 425 nm. The two main mechanisms associated with photoluminescence
emission in SiOx layers correspond to quantum confinement effects in silicon nanocrystals
(Si-ncs) and defects, such as defects at the Si/SiOx interface and defects associated with
oxygen vacancies [50,51].
Subsequently, transmittance spectra were obtained using a Varian Cary 5000 device
and are shown in Figure 7b. This figure shows the transmittance spectrum of SiOx layers
after thermal annealing. SiOx has a high transmittance of 90% in the range from 450 to
900 nm (visible and infrared spectrum), while for lower lengths between 200 and 400 nm
(ultraviolet region), the transmittance drops to zero. This property is crucial as it corre-
sponds to high transmittance and broadband emission in the region where the response of
the solar device is the highest. That is, it allows visible light to enter the active layer.
The transmittance spectra of the
SiOx layers allowed us to obtain the absorption
coefficient and the band gap energy Eg . The absorption coefficients α(λ) were determined
from the Beer–Lambert law described by Equation (14) below [52].

−ln[T(λ)]
α (λ) = (14)
d
where T(λ) is the transmittance, and d is the thickness of the SiOx layers.
 at 425 nm. However, the spectra before thermal annealing only show a large emission
band in the blue region in a range from 375 nm to 575 nm with an emission peak centered
at 425 nm. The two main mechanisms associated with photoluminescence emission in
SiOx layers correspond to quantum confinement effects in silicon nanocrystals (Si-ncs)
Materials 2023, 16, 7445 and defects, such as defects at the Si/SiOx interface and defects associated with oxygen
11 of 17
vacancies [50,51].

10,000 9,000 100

Silicon-rich oxide (SiOx)
8,000
9,000 After Annealing
90
7,000
PL intensity (u.a.)
Sample 1
Sample 2
8,000 6,000
Sample 3 80

Transmittance (%)
PL intensity (u.a.)

5,000

7,000 4,000
70
3,000
60
6,000 2,000

1,000 50
5,000
0
400 450 500 550 600 650 700 750 800 850 900 950 1000 40
4,000 Wavelength (nm)
Silicon-rich oxide (SiOx)
Before annealing
30 Silicon-rich oxide (SiOx)
3,000 After Anneling
Sample 1
Sample 2
20
Sample 1
2,000 Sample 3
Sample 2
10 Sample 3
1,000
0
400 450 500 550 600 650 700 750 800 850 900 950 1000 200 300 400 500 600 700 800 900 1000
Wavelength (nm) Wavelength (nm)
(a) (b)
Figure 7.
Figure 7. (a)
(a) PL
PL spectra
spectra of SiOx layers
of SiO layers before
before and
and after
after thermal
thermal annealing
annealing and
and (b)
(b) transmittance
transmittance
x
spectra of SiOx layers after thermal annealing.
spectra of SiOx layers after thermal annealing.
Materials 2023, 16, x FOR PEER REVIEW 12 of 18
Subsequently,
Figure 8a shows transmittance
the absorption spectra were obtained
coefficients of the SiO using a Varian Cary 5000 device
x layers. Figure 8a shows that
andxare
SiO hasshown
higherin Figure 7b.inThis
absorption the figure shows
ultraviolet the transmittance
region (200 to 370 nm) spectrum
and lowofabsorption
SiOx layers in
after thermal annealing. SiO has a high transmittance of
the visible region (370 nm to 800 nm). This property is important because it corroborates
x 90% in the range from 450 to
thatnm
900 the(visible
material and hasinfrared
a high absorption
spectrum), coefficient
while for in the lengths
lower short wavelength
between region
200 and (ultravi-
400 nm
that the material has a high absorption coefficient in the short wavelength region (ultraviolet
olet light), where
(ultraviolet thetheresponse of the solar cell
toiszero.
low,Thisso the implementation of this layer
light), whereregion),
the response transmittance drops
of the solar cell is low, so the property
implementationis crucial
of thisaslayer
it corre-
can
can contribute
sponds to high to improved stability.
transmittance and broadband emission in the region where the response
contribute to improved stability.
of the solar device is the highest. That is, it allows visible light to enter the active layer.
1.0x106 The transmittance spectra of the 2500SiOx layers allowed us to obtain the absorption co-
efficient and the band gap energy (E g The
).
2250 absorption
Silicon-rich oxide (SiOcoefficients
) α(λ) were determined
Absorption coefficient α(cm -1)

Silicon-rich oxide (SiO ) x x

from the Beer–Lambert law described by Equation (14) below [52].

After Anneling After Anneling
5
8.0x10 2000
Sample 1 Sample 1
- ln T(λ)
(αhv)1/2 (eV/cm)1/2

Sample 2 Sample 2
Sample 3
1750
α (λ) = Sample 3 (14)
6.0x105
d
1500
where T(λ) is the transmittance, and d is the thickness of the SiOx layers.
1250
Figure 8a shows the absorption coefficients of the SiOx layers. Figure 8a shows that
4.0x105
1000
SiOx has higher absorption in the ultraviolet region (200 to 370 nm) and low absorption
in the visible region (370 nm to 800 nm).
750 This property is important because it corroborates
2.0x105
500

250
0.0 Eg = 3.7 eV Eg = 3.8 eV
0
200 300 400 500 600 700 800 900 1000 2 3 4 5 6
Wavelength (nm) Energy (eV)

(a) (b)
1/2
Figure8.8.(a)
Figure (a)Absorption
Absorptioncoefficients
coefficientsand
and(b)
(b)(αhv
(αhv) vs. photon
)1/2 vs. energy ((hv)
photon energy forSiO
hv) for SiOxlayers.
x
layers.

Todetermine
To determinethe the band
band gap
gap energy,
energy,we weused
used the
the equation
equation known
known asas the
the Tauc
Tauc plot,
plot,
which is described by Equation (15) below
which is described by Equation (15) below [53]. [53].

(αhv)1/2 =A(hv-E ) (15)

(αhv)1/2 = A(hv − Egg (15)
where α is the absorption coefficient, (hv) is the photon energy, Eg is the band gap en-
where α is the 1/nphoton energy, E is the band gap energy,
ergy, and A isabsorption
a constant.coefficient,
From a plot (hv (αhv)
) is the versus hv, the band
g gap can be extrapo-
1/n
lated from a straight line to hv = 0. We used n = 1/2, which indicates that
and A is a constant. From a plot ( αhv ) versus hv, the band gap can bean extrapolated
indirect op-
tical transition is allowed for this material [54].
Figure 8b shows the method used for calculating the energy band gap (Eg ). The Eg
values obtained from the SiOx layers are 3.7 eV, 3.7 eV, and 3.8 eV. Therefore, the thick-
ness, absorption coefficient, and Eg of SiOx , were edited in SCAPS-1D to improve the
Materials 2023, 16, 7445 12 of 17

from a straight line to hv = 0. We used n = 1/2, which indicates that an indirect optical
transition is allowed for this material [54]. 
Figure 8b shows the method used for calculating the energy band gap (E g . The Eg
values obtained from the SiOx layers are 3.7 eV, 3.7 eV, and 3.8 eV. Therefore, the thickness,
absorption coefficient, and Eg of SiOx , were edited in SCAPS-1D to improve the output
responses of the inverted perovskite solar cell.

3.7. Simulated J-V Characteristics Curve, External Quantum Efficiency, and Energy
Band Diagram
The ITO/PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Ag solar device and the SiOx /ITO/
PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Ag solar device were simulated in SCAPS-1D and
the final characteristic curve of current density and voltage for both devices are plot-
ted in Figure 9a. In addition, the optimal values obtained from the simulation were
considered for both devices. The optimal values considered were a perovskite thick-
ness of 500 nm, a perovskite defect density of 1013 cm−3 , an interface defect density
of 1013 cm−2 , a series and shunt resistance of 3 Ω·cm2 and 4500 Ω·cm2 , respectively,
and an operating temperature of 300 K. For the SiOx solar device, the experimentally
obtained parameters, such as a thickness of 90 nm, a band gap of 3.8 eV, and the ab-
sorption coefficient obtained from the transmittance, were considered. As a result, the
inverted perovskite solar cell ITO/PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Ag produced output
values of Voc = 1.111 V, Jsc = 20.27 mA/cm2 , FF = 81.29%, and PCE = 18.33%, while
Materials 2023, 16, x FOR PEER REVIEW the18
13 of
SiOx /ITO/PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Ag inverted perovskite solar cell produced
output values of Voc = 1.129 V, Jsc = 22.979 mA/cm2 , FF = 86.52%, and PCE = 22.46%.

25 100

90
Current density (mA/cm 2 )

20 80

70

ITO/PEDOT:PSS/CH3NH3PbI3/PCBM/Ag
EQE (%)

15 60
SiOx/ITO/PEDOT:PSS/CH3NH3PbI3/PCBM/Ag
\ 50

10 40
ITO/PEDOT:PSS/CH3NH3PbI3/PCBM/Ag SiOx/ ITO/PEDOT:PSS/CH3NH3PbI3/PCBM/Ag

Voc = 1.111 V Voc = 1.129 V 30

Jsc = 20.27 mA/cm2 Jsc = 22.979 mA/cm2
5 FF (%) = 81.29 % FF (%) = 86.52 % 20 ITO/PEDOT:PSS/CH3NH3PbI3/PCBM/Ag
PCE (%) = 18.33 % PCE (%) = 22.46 % SiOx/ITO/PEDOT:PSS/CH3NH3PbI3/PCBM/Ag
10

0 0
0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 1.1 1.2 1.3 300 400 500 600 700 800
Voltage (V) Wavelength (nm)
(a) (b)
Figure 9. (a) Current density–voltage curve and (b) EQE of ITO/PEDOT:
Figure 9. (a) Current density–voltage curve and (b) EQE of ITO/PEDOT: PSS/CH3 NH3 PbI3 /PCBM/Ag
PSS/CH3 NH3 PbI3 /PCBM/Ag and SiOx /ITO/PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Ag solar cells.
and SiOx /ITO/PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Ag solar cells.

Subsequently,we
Subsequently, weobtained
obtainedthe theEQE
EQE(external
(externalquantum
quantumefficiency)
efficiency)or or IPCE
IPCE (incident-
(incident-
photon-to-current efficiency) for both devices (Figure 9b). EQE is a
photon-to-current efficiency) for both devices (Figure 9b). EQE is a parameter to evaluateparameter to evaluate
the quality of a perovskite solar cell and is often used to demonstrate the
the quality of a perovskite solar cell and is often used to demonstrate the spectral response spectral response
ofincident
of incidentphotons.
photons. TheThe quantum
quantum efficiency
efficiency is ratio
is the the ratio
of theoftotal
the charge
total charge
carrierscarriers
extractedex-
tracted
from the from
cell tothe
thecell
totaltonumber
the totalofnumber
incidentof incidentFor
photons. photons. For theanalysis
the numerical numerical analysis
of EQE, the
of EQE, thewas
simulation simulation
performed wasatperformed
wavelengths at wavelengths
between 300 between
and 800 nm 300for
andboth
800devices.
nm for both
We
devices.
can observeWethat
canthe
observe that the ITO/PEDOT:PSS/CH
ITO/PEDOT:PSS/CH 3 NH 3 PbI 3 NH
/PCBM/Ag
3 3 PbI 3 /PCBM/Ag
device shows device
an shows
average
an average
EQE of 75% EQE
betweenof 75%500between
nm and 580 500 nm
nm and
and subsequently
580 nm and subsequently
shows an average showsEQEan average
of 85%
between
EQE of 85%580 nm and 750
between 580nm,
nm with
and 750a maximum
nm, withpeak of 91% atpeak
a maximum 600 ofnm. Furthermore,
91% the
at 600 nm. Fur-
proposed
thermore,SiOthex /ITO/PEDOT:
proposed SiOxPSS/CH/ITO/PEDOT:3 NH3 PbI 3 /PCBM/Ag
PSS/CH 3 NH3 PbI device shows device
3 /PCBM/Ag an average
showsEQE an
average EQE of 87% between 400 nm and 750 nm (generally in the visible spectrum), with
a maximum peak of 92% at 570 nm. Therefore, the increase in the EQE of the proposed
solar device occurs at short wavelengths, where there is more absorption of the perovskite
film, and also due to the photovoltaic parameters of the SiOx material included in the
Materials 2023, 16, 7445 13 of 17

of 87% between 400 nm and 750 nm (generally in the visible spectrum), with a maximum
peak of 92% at 570 nm. Therefore, the increase in the EQE of the proposed solar device
occurs at short wavelengths, where there is more absorption of the perovskite film, and
also due to the photovoltaic parameters of the SiOx material included in the simulation (Eg ,
PL, absorption coefficient, and thickness).
Afterward, we obtained the value of the integrated photocurrent density (Jsc ) from
the EQE data of both devices (Figure 10a,b). The exact Jsc value was calculated with
the integral of the product of EQE and the incident photon flux over the spectral dis-
tribution. We obtained values of Jsc = 20.48 mA/cm2 and Jsc = 22.33 mA/cm2 for the
ITO/PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Ag and SiOx /ITO/PEDOT:PSS/CH3 NH3 PbI3 /
PCBM/Ag devices, respectively. These values are very similar to those obtained 14
Materials 2023, 16, x FOR PEER REVIEW
forofthe
18
two devices from the J-V curves shown previously in Figure 9a. In addition, they indicate
the maximum photogenerated current density that can be obtained in each device.

100 25.0 100 22.5

Integrated Photocurrent density ( m A /cm 2 )

Integrated Photocurrent density ( m A/cm 2 )
90 22.5 90 20.0

80 20.0 80
17.5
17.5 70
70
15.0
15.0
60 60
EQ E (% )
EQ E (% )

12.5 12.5
50 50
10.0 10.0
40 40
7.5
7.5
30 30
5.0
5.0
20 20
SiOx/ITO/PEDOT:PSS/CH3NH3PbI3/PCBM/Ag 2.5
Integrated Jsc = 22.33 mA/cm2 ITO/PEDOT:PSS/CH3NH3PbI3/PCBM/Ag 2.5
10 0.0 10
Integrated Jsc = 20.48 mA/cm2

0 -2.5 0 0.0
300 400 500 600 700 800 300 400 500 600 700 800
Wavelength (nm) Wavelength (nm)
(a) (b)
Figure 10.
Figure 10.EQEEQE
spectrum and integrated
spectrum photocurrent
and integrated density Jscdensity
photocurrent (blue line): (a) for line):
Jsc (blue device ITO/PE-
(a) for
DOT:PSS/ CH 3 NH 3 PbI 3 /PCBM/Ag; and (b) for device
device ITO/PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Ag; and (b) for device SiOx /ITO/PEDOT:PSS/ SiO x /ITO/PE-
DOT:PSS/CH3 NH3 PbI3 /PCBM/Ag.
CH3 NH3 PbI3 /PCBM/Ag.

In addition,
In addition, thethe SCAPS-1D
SCAPS-1D software
software allows
allows us
us to
to obtain
obtain the
the energy
energy band
band diagram
diagram of of
the solar cell. Figure 11 shows the energy band diagram of the final
the solar cell. Figure 11 shows the energy band diagram of the final inverted perovskiteinverted perovskite
solar cell
solar cellwhose
whosestructure
structureis is SiO
SiO x /ITO/PEDOT:PSS/CH33NH
x /ITO/PEDOT:PSS/CH
NH33PbI
PbI33/PCBM/Ag.
/PCBM/Ag. There There is
is aa
splitting of the valence band and conduction band, as well as an increase
splitting of the valence band and conduction band, as well as an increase in the thickness ofin the thickness
of the
the perovskite
perovskite layerlayer
duedue to optimization.
to optimization. TheThe diagram
diagram indicates
indicates that that the PEDOT:PSS
the PEDOT:PSS and
and PCBM
PCBM layerslayers
havehave higher
higher energy
energy bandband
gapsgaps concerning
concerning the perovskite
the perovskite layer,layer, so there
so there is a
is a band
band alignment
alignment that that
favorsfavors the passage
the passage of electrons
of electrons and and
holesholes generated
generated in the inperovskite.
the perov-
skite. Meanwhile,
Meanwhile, energy energy barriers
barriers at theatinterfaces
the interfaces prevent
prevent minority
minority carrier
carrier transport
transport fromfrom
the
the perovskite to the HTL and ETL transport layers. In addition,
perovskite to the HTL and ETL transport layers. In addition, the SiOx layer enables the SiO x layer enables
affinity,
affinity,
band band alignment,
alignment, and enhancedand enhanced photon transmission
photon transmission to the absorber,
to the absorber, which con-
which contributes to
tributeselectron–hole
higher to higher electron–hole pair generation,
pair generation, so more
so more current current is generated.
is generated. Finally, theFinally,
improved the
improved
current current
flow leads flow leads toefficiency.
to increased increased efficiency.

Materials 2023, 16, 7445
is a band alignment that favors the passage of electrons and holes generated in the perov-
skite. Meanwhile, energy barriers at the interfaces prevent minority carrier transport from
the perovskite to the HTL and ETL transport layers. In addition, the SiOx layer enables
affinity, band alignment, and enhanced photon transmission to the absorber, which con-
tributes to higher electron–hole pair generation, so more current is generated. Finally, the
14 of 17
improved current flow leads to increased efficiency.

Figure
Figure 11.
11. Simulated energy
energy band
banddiagram
diagramofofthe
the SiO
SiO x /ITO/PEDOT:PSS/CH33NH
x /ITO/PEDOT:PSS/CH NH33PbI
PbI33/PCBM/Ag
/PCBM/Ag
solar cell.
solar cell.

3.8. Comparison between Experiment and Simulation

Table 3 shows the reported PCE, FF, Jsc , and Voc values for inverted perovskite so-
lar cells with methylammonium lead iodide perovskite (CH3 NH3 PbI3 ). In addition, the
devices were selected because they share a similarity with the one proposed in this work.
Thus, we performed a comparative analysis with the results obtained from the simu-
lation using the optimized parameters. The results obtained in this work match with
those reported experimentally. Subsequently, when we add the SiOx layer, a 4.13% in-
crease in power conversion efficiency (PCE) is observed. Hence, the SiOx /ITO/PEDOT:
PSS/CH3 NH3 PbI3 /PCBM/Ag device could be an alternative to improve the performance
and stability of inverted perovskite solar cells. Our results are the first experimental and
simulation comparison reported to date.

Table 3. Comparative analysis with experimental data.

Device Structure Voc Jsc FF PCE Ref.

(V) (mA/cm2 ) (%) (%)
ITO/PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Ca/Al
1.03 20.6 85 18 [55]
(experimental)
ITO/PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Au
1.1 20.9 83 18.1 [56]
(experimental)
ITO/DMF-
PEDOT:PSS/CH3 NH3 PbI3 /PCBM/BCP/Ag 1.02 22.38 82 18.72 [13]
(experimental)
ITO/PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Ag
1.11 20.27 81.29 18.33 This work
(simulated)
SiOx /ITO/PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Ag
1.12 22.97 86.52 22.46 This work
(simulated)

4. Conclusions
In this work, we numerically simulated and optimized an inverted planar perovskite
solar cell with ITO/PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Ag structure using SCAPS-1D.
First, we analyzed the effects of varying the thickness of the absorber layer, defect density
at the absorber layer and interfaces, series and shunt resistance, and operating temperature
on the device. The simulation results suggest that an absorber layer thickness of 500 nm,
perovskite defect density of 1013 cm−3 , interface defect density of 1013 cm−2 , series and
shunt resistance of 3 Ω·cm2 and 4500 Ω·cm2 , respectively, and an operating temperature of
300 K improve the current density–voltage curve. Secondly, we compared the simulation
results with the experimental reports, obtaining a similar results for the PCE, FF, Jsc , and Voc
parameters. Finally, a SiOx layer was added to the structure as a down-conversion energy
material to obtain the SiOx /ITO/PEDOT:PSS/CH3 NH3 PbI3 /PCBM/Ag device which
Materials 2023, 16, 7445 15 of 17

produced better output values in the J-V and EQE (%) plots. Therefore, the SiOx layer
was implemented with a thickness of 90 nm, an Eg of 3.8 eV, and its absorption coefficient
in the simulation, yielding values of Voc = 1.12 V, Jsc = 22.97 mA/cm2 , FF = 86.5%, and
PCE = 22.46%.
In conclusion, the silicon-rich oxide (SiOx ) material obtained by RF co-sputtering
satisfies the main characteristics indicated in the literature of a down-conversion energy
material for organic and perovskite solar cell applications. Moreover, there are no previous
experimental reports or simulations of inverted perovskite solar cells containing SiOx in
their structure. Therefore, our study could provide a basis for the alternative design and
fabrication of cost-effective, efficient, and stable inverted perovskite solar cells.

Author Contributions: Conceptualization, J.C.L. and J.A.L.L.; methodology, E.P.T.; software, E.P.T.
and A.C.P.R.; validation, J.C.L., J.A.L.L. and K.M.L.; formal analysis, E.P.T. and J.C.L.; investiga-
tion, A.B.L. and K.M.L.; resources, A.B.L. and K.M.L.; data curation, E.P.T.; writing—original draft
preparation, E.P.T.; writing—review and editing, E.P.T. and J.C.L.; visualization, J.A.L.L. and J.F.-M.;
supervision, J.C.L. and A.B.L.; project administration, J.A.L.L. and K.M.L.; funding acquisition, J.C.L.
and J.A.L.L. All authors have read and agreed to the published version of the manuscript.
Funding: This research received no external funding.
Institutional Review Board Statement: Not applicable.
Informed Consent Statement: Not applicable.
Data Availability Statement: Data is contained within the article.
Acknowledgments: Ezequiel Paz Totolhua is grateful for the scholarship CONACYT #712701. The
authors acknowledge CIDS, CIMAV-Monterrey, INAOE, and CIO laboratories for their help in
obtaining and characterizing the samples. This work was partially supported by Tecnológico Nacional
de México (Grant No. 18862.23-P), VIEP 2023, CONACYT-CF-G-766-2023, and VIEP-00207.
Conflicts of Interest: The authors declare no conflict of interest.

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