Accepted Manuscript

Title: 11.73% Efficient Perovskite Heterojunction Solar Cell

Simulated by SILVACO ATLAS Software

Authors: Masood Mehrabian, Sina Dalir

PII: S0030-4026(17)30343-1
DOI: http://dx.doi.org/doi:10.1016/j.ijleo.2017.03.077
Reference: IJLEO 59000

To appear in:

Received date: 22-12-2016

Accepted date: 20-3-2017

Please cite this article as: Masood Mehrabian, Sina Dalir, 11.73%
Efficient Perovskite Heterojunction Solar Cell Simulated by SILVACO
ATLAS Software, Optik - International Journal for Light and Electron
Opticshttp://dx.doi.org/10.1016/j.ijleo.2017.03.077

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11.73% Efficient Perovskite Heterojunction Solar Cell
Simulated by SILVACO ATLAS Software

Masood Mehrabian1*, Sina Dalir2

1
Faculty of Basic Science, University of Maragheh, PO Box 55181-83111, Maragheh, Iran
2
Department of Materials Engineering, Faculty of Engineering, University of Maragheh, PO Box 55181-83111,

Maragheh, Iran

Email: masood.mehrabian@yahoo.com, masood.mehrabian@maragheh.ac.ir

Abstract

A Perovskite sensitized solar cell was simulated using SILVACO ATLAS software and the
obtained results were compared with the experimental data. The newly modeled Perovskite
sensitized solar cell with ITO/TiO2/Perovskite/PEDOT/Au structure by focusing on photo-
generation, carrier dissociation and photo-current creation processes provided promising
results with the conversion efficiency of 11.73% and the Fill Factor (FF) of 70.10% under the
AM1.5 illumination.

Keywords: Perovskite solar cell, Simulation, SILVACO ATLAS, photo generation, charge
dissociation.

Introduction

Increasing the consumption of fossil fuels like coal, oil and natural gas which are non-
renewable resources is an alarming issue of world. Researchers look after renewable
resources of energy like solar, wind, biomass, hydroelectric and geothermal energy. Solar
energy is a clean, free, inexhaustible and the most powerful renewable energy resource
available.
There are several technologies which convert sunlight to usable energy, i.e. photovoltaics
(PVs), solar heating & cooling, concentrating solar power, and passive solar. A photovoltaic
cell is a device that converts sun light directly into electricity power through photovoltaic
effect (PV effect). The PV effect causes some semiconductor materials to absorb incident
photons and convert them into electron-hole pairs, called excitons.
Recently, the perovskite-based solar cells (PSCs) have attracted great attention due to their
superb light-harvesting characteristics [1, 2]. PSCs are promising candidate for next-
generation PVs with low- cost and high-efficiency [3, 4].
The rapid development of PSCs has made them the rising star of solar cells. The perovskite
sensitizer ABX3 (A = CH3NH3, B = Pb, Sn, and X =Cl, Br, I) is a semiconductor using less
than one micrometer of material to capture the same amount of sunlight. This exclusivity of

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perovskite has made PSCs of huge interest to the academic community. As the operation
method of PSC is relatively new, there is great opportunity for further research into the basic
physics and chemistry. Due to a simpler solution-based manufacturing process of PSCs, this
type of solar cells is cheaper than conventional PVs. Furthermore, there is huge potential for
fabricating of more efficient perovskite- based solar cells which are expected to reach in
excess of 20% power conversion efficiency.
In this study, we simulate a solar cell with ITO/TiO2/Perovskite/PEDOT/Au structure and
compare the simulation results with experimental data reported by Yi Hou et al [5].

Simulation Section

ATLAS software predicts the electrical characteristics of devices by simulating the transport
of carriers through a two-dimensional grid.
A perovskite-sensitized solar cell with ITO/TiO2/Perovskite/PEDOT/Au structure composed
of Indium-doped tin oxide (ITO) as transparent conducting oxide (TCO), poly 3,4-
ethylenedioxythiophene (PEDOT) as hole transporter layer (HTL) and Au contact was
simulated by using SILVACO ATLAS software.
To enter the structure and composition of solar cell into ATLAS, several parameters should
be defined. These parameters include the definition of two-dimensional grid (called a mesh),
division of the mesh into regions, assignment of materials to each region, identification of
electrodes, and specification of a light spectrum.
The perovskite sensitizer is inserted inside the intrinsic layer which is between the TiO2 (n-
type region) and PEDOT (p-type region).
The absorption of incident photons by sensitizer creates excitons (or electron-hole pairs).
Charge separation is crucial for increasing the power conversion efficiency of solar cell,
while the extraction of photo-generated electrons and holes from sensitizer needs an electric
force. The energy difference between work function of ITO and Au corresponds to a built-in
electric field. The presence of such electric field leads to photo-generated electrons and holes
transporting from Perovskite to TiO2 and PEDOT, respectively.
The 2D configuration and Meshing structure of simulated solar cell are shown in Figure 1a,b,
respectively.
As the mesh is the most important parameter in the numerical simulation, to increase the
accuracy of results, the density of mesh should to be high in the boundaries. On the other
hand, creating a thicker mesh increases the simulation time. Therefore, as shown in figure 1b,
finer meshing is introduced near regions such as junctions, material boundaries, and
electrodes.

Results and Discussion

The band diagram of simulated solar cell, as well as charge generation and separation
processes are shown in Figure 1(c, d, respectively).

To define of standard solar spectra in SILVACO, one-sun AM1.5 illumination condition with
100 mW/cm2 total incident power density was applied for simulating by using “beam
number” statement. The device is irradiated from ITO side. Those photons are strongly

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absorbed by sensitizer which have energy (h𝜗) equal to or larger than the band gap of
sensitizer. The absorbed photon energy is utilized to create excitons (electron–hole pairs) as
shown in Figure 1d. To create photo-current, these excitons should be separated as charge
carriers (electrons and holes). As expected from the energy band diagram, the band edges of
TiO2/Perovskite/PEDOT form a stepwise cascade structure (Figure 1c), which facilitates
separation of electron–hole. As a result, the electrons and holes at the sensitizer layer are
injected into the TiO2 and PEDOT, respectively.
On the other hand, absorption of photons generates the excitons (called photo-generation).
The photo-generated carriers interact with the Perovskite lattice, and the extra energy that the
excitons receive from the photons is released into the lattice in form of heat.
Photo-generation diagram of the different layers in device under AM1.5 solar excitation is
shown in Figure 2a. Photo-generation rate is used to explain the short circuit current density
JSC behavior of device. It could be observed from figure 2a that TiO2/Perovskite/PEDOT
layers have the highest photo-generation rate of 20.2 (/cm3s) showing that the maximum light
absorption happens through these layers in the system.

In practice, the work function (WF) is generally an intrinsic characteristic of the material
depending on the configurations of atoms at the surface of material. The value of WF for ITO
and Au in our system is 4.7 and -5.1, respectively. It could be observed from simulation
results (Figure 2b) that the electrical potential for ITO and Au is 0.46V and 1.02V,
respectively. Consequently, this potential difference between electrodes provides a driving
force for photo-generated excitons to be separated as charge carriers (electrons and holes).
In the solar cell with ITO/TiO2/Perovskite/PEDOT/Au structure, the electric field
(corresponding to the potential) effect on the active layer (Perovskite) causes the charge
carrier separation is diffusion.
The carrier concentration is the number of electrons in the conduction band or the number of
holes in the valence band in material. The value of electron and hole concentrations is
investigated (figures 2c, d) due to its importance in modeling. It was found that the maximum
electron concentration of 15.3 (/cm3) and maximum hole concentration of 17.7 (/cm3) are
related to Perovskite/PEDOT and PEDOT/Au interfaces, respectively. That is,
It could be concluded that in this device the diffusion length of charge carriers (the length that
photo-generated carriers can travel before they recombine) is large enough to create photo-
current.
The photocurrent density–voltage (J–V) performance of simulated solar cell with
ITO/TiO2/Perovskite/PEDOT/Au structure under AM 1.5 sunlight illumination (100mW/cm2)
is shown in figure 3a. External quantum efficiency (EQE) which determines the incident
photon to converted electron ratio was simulated for Perovskite sensitized solar cell is shown
in figure 3b.

The photovoltaic parameters are listed in Table 1 and compared with experimental
measurement data [5].

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Comparing simulation results with measurement data shows that they are very close to each
other. It could be observed from figure 3b that the EQE value of Perovskite sensitized solar
cell in the range of 400-675 nm (corresponding to 3.1-1.8 eV and regarding to TiO2 and
Perovskite, respectively) is almost constant (75%). That is, 75 percent of photons at this
range of wavelengths are converted to excitons.

Conclusion
In summary, a Perovskite sensitized solar cell with ITO/TiO2/Perovskite/PEDOT/Au
structure was successfully simulated by SILVACO ATLAS software and simulation results
were compared with experimental data [5]. The simulated J-V characteristics of the device
show a close match with the experimental results which could be proof to the accuracy of this
simulation.
The optical characteristics obtained by simulation show that this device could convert 75% of
the incident photons to excitons in the range of 400-675 nm.
This paper provides a clear and precise understanding of the photo-generation, carrier
dissociation and photo-current creation processes, which would be served as the model for
researchers in the field of photovoltaic modeling.

References

[1] K. Wojciechowski, M. Saliba, T. Leijtens, A. Abate, and H. J. Snaith, Sub-150ᵒC

processed meso-superstructured perovskite solar cells with enhanced efficiency, Energy
Environ. Sci. 7, 1142–1147 (2014).
[2] J. A. Christians, R. C. M. Fung, and P. V. Kamat, “An inorganic hole conductor for
organo-lead halide perovskite solar cells. Improved hole conductivity with copper iodide,” J.
Am. Chem. Soc. 136, 758–764 (2014).
[3] H. J. Snaith, Perovskites: the emergence of a new era for low-cost, high- efficiency solar
cells, J.Phys.Chem.Lett.4 (2013) 3623–3630.
[4] J. H. Heo, S. H. Im, J . H. Noh,T. N. Mandal, C. S. Lim, J. A. Chang, Y. H. Lee, H. J.
Kim, A. Sarkar, M. K. Nazeeruddin, M. Grätzel, S. I. Seok, Efficient inorganic–organic
hybrid heterojunction solar cells containing perovskite compound and polymeric
holeconductors, Nat. Photonics7(2013)486–491.
[5] Y. Hou, H. Zhang, W. Chen, S. Chen, C. O. Quiroz, H. Azimi, A. Osvet, G. J. Matt, E.
Zeira, J. Seuring, N. K. Busies, W. Lövenich, and C. J. Brabec, Inverted, Environmentally
Stable Perovskite Solar Cell with a Novel Low-Cost and Water-Free PEDOT Hole-Extraction
Layer, Adv. Energy Mater. 2015, 5, 1500543.

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Figure 1 Perovskite sensitized solar cell (a) 2D structure, (b) Mesh structure, (c) Energy band diagram, and (d)
charge generation and separation processes.

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Figure 2 (a) The photo-generation rate, (b) Potential, (c) Electron concentration and (d) Hole in solar cell with
ITO/TiO2/Perovskite/PEDOT/Au structure.

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Figure 3 (a) The photocurrent density–voltage (J–V) performance and (b) EQE spectra of Perovskite sensitized
solar cell.

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Table 1 Photovoltaic parameters obtained from simulation compared to experimental data
Parameters Simulation Experimental
VOC (V) 1.02 1.02
JSC (mA/cm2) 15.92 15.93
FF (%) 70.10 72.34
η (%) 11.73 11.75