Optical and Quantum Electronics (2023) 55:950

https://doi.org/10.1007/s11082-023-05241-6

Electronic and optical properties of two‑dimensional

perovskite materials in DJ and RP phases: density functional
theory approach

Nima Fathalizadeh1,2 · Saeid Shojaei1,2 · Sohrab Ahmadi‑Kandjani1,2

Received: 13 July 2023 / Accepted: 27 July 2023 / Published online: 21 August 2023
© The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023

Abstract
In recent years, two-dimensional (2D) layered perovskites, have aroused considerable
research interest due to their structural tunability and more stability compared to their 3D
counterparts. The presence of long-chain organic cations strongly increases the stability
of 2D perovskites. The electronic and optical properties of materials, as important param-
eters, can significantly affect the function of optoelectronic devices. In this paper, the elec-
tronic and optical properties of two-dimensional (2D) layered perovskite materials were
studied due to their growing application in optoelectronic devices. The band structure,
exciton binding energy, dielectric function, optical conductivity, absorption, and reflection
spectra of a 2D (OCA) (MA)n−1 ­Pbn ­Br3n+1 (n = 1, 2, 3) perovskite with Dion–Jacobson
structure compared with (BA)2 (MA)n−1 ­Pbn ­Br3n+1 (n = 1, 2, 3) with Ruddlesden–Popper
structure were calculated by density functional theory (DFT) method. We observed that by
increasing the number of inorganic sheets, n, the band gap, carrier effective mass, and exci-
ton binding energy of both structures decrease and reach the value of 3D perovskite almost
for n = 3 due to quantum confinement effects. The obtained results indicate that the 2D
(OCA) with DJ structure has a suitable band gap, high exciton binding energy, and good
high absorption in comparison to that of the 2D (BA) with RP structure. DFT calculations
can help to get more insight into the experimental findings. These results can be imple-
mented for designing and developing new 2D materials for optoelectronic devices.

Keywords 2D layered perovskite · Ruddlesden–Popper phase · Dion–Jacobson phase ·

DFT calculation · Exciton binding energy

* Sohrab Ahmadi‑Kandjani
s_ahmadi@tabrizu.ac.ir
1
Faculty of Physics, University of Tabriz, Tabriz 51663‑165, Iran
2
Research Institute for Applied Physics and Astronomy (RIAPA), University of Tabriz, Tabriz, Iran

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950 Page 2 of 17 N. Fathalizadeh et al.

1 Introduction

Perovskite materials have attracted considerable interest as optoelectronic materials due to

their striking electrical, and optical properties, such as tunable bandgap (De Wolf et al.
2014; Quan et al. 2019), strong light absorption (De Wolf et al. 2014), long electron–hole
diffusion lengths (Wehrenfennig et al. 2014; Brenner et al. 2016), low density of deep trap
states (Wehrenfennig et al. 2014), and are easy to fabricate. It is notably possible to control
the linear and nonlinear optical and electronic properties of perovskite materials by chang-
ing their chemical composition and crystal structure (Noh et al. 2013; Mirershadi et al.
2017, 2016). However, these materials suffer from degradation caused by moisture, light,
and ion migration leading to instability and reduced performance (Kim et al. 2016; Boyd
et al. 2018). Various approaches are used to overcome these stability issues such as inter-
face engineering (Wang et al. 2016), surface passivation (Bi et al. 2017), chemical doping
(Bouich et al. 2022) polymer encapsulation (Huang et al. 2016). One of these strategies is
using long-chain hydrophobic organic cations which leads to the formation of a new struc-
ture, known as two-dimensional (2D) or layered perovskite. Large organic cations, such as
alkylamines which are too large to fit into an octahedral structure, result in the formation of
a 2D layered perovskite structure. These layered 2D perovskites have emerged as promis-
ing semiconductor materials candidates for environmentally stable optoelectronic devices.
Depending on the number of inorganic layers they can also be called quasi-2D perovskites
(Cheng et al. 2020; Mao et al. 2018b). The insulating nature of the organic spacers in 2D
perovskites makes them more resistant to moisture (Cao et al. 2015, Zheng and Pullerits
2019, Shengli et al. 2021). They have great potential in research topics such as solar cells
and light-emitting diodes (LEDs) due to their high optical stability, chemical stability, and
tunable optical properties (Chen et al. 2018; Katan et al. 2019). The structure of the 2D
layered perovskites consists of an alternation of inorganic layers with a low bandgap and
high dielectric constant, along with organic layers having a high bandgap and low dielec-
tric constant. This arrangement forms a quantum well structure (QW) (Silver et al. 2019).
Owing to the quantum and dielectric confinements in 2D perovskite, the exciton binding
energies and quantum efficiencies are high (Davy et al. 2021; Mohanty et al. 2022; Ma
et al. 2018). 2D structures are obtained by slicing the 3D structure along the (100), (110),
and (111) crystallographic planes (Ortiz‐Cervantes et al. 2019, Mao et al. 2018b). Among
these orientations, the (100) oriented layered perovskite has been extensively studied and
can be mainly divided into two archetypes: the Ruddlesden–Popper (RP) phase (Ruddles-
den and Popper 1957; Stoumpos et al. 2016) and Dion–Jacobson (DJ) phase (Dion et al.
1981; Mao et al. 2018a). These phases differ in the selection of organic ligands. In the RP
phase, orthomonovalent organic cations such as butylammonium (BA) and phenylethylam-
monium (PEA) are used as spacer ligands, and the inorganic sheets are connected to the
organic layer on one side through hydrogen bonding, creating a Van der Waals gap between
adjacent cations. In 2014, the first absorber layer for perovskite solar cells with RP phase
has been fabricated by Smith et al. (2014). They reported an open-circuit voltage of 1.18 V
and a power conversion efficiency of 4.73%. In addition, they demonstrated an increase in
stability up to 46 days. On the other hand, the DJ structure has an organic spacer formed
by a divalent cation, resulting in more stable perovskite structures without weak Van der
Waals interactions (Mao et al. 2018a; Li et al. 2019). Several diamines such as ethylen-
ediamine (EDA) and butanediamine (BDA) have been reported to prepare DJ phase per-
ovskites (Safdari et al. 2017; Kapil et al. 2021). DJ phase structures also have a shorter
distance between two adjacent inorganic layers, leading to more efficient charge transport

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Electronic and optical properties of two‑dimensional perovskite… Page 3 of 17 950

in perovskite devices (Shang et al. 2019; Guo et al. 2021). Nowadays, various methods
have been proposed for the synthesis and processing of perovskite materials with differ-
ent structures (Arya et al. 2020; Mao et al. 2018b; Shamsi et al. 2019). Furthermore, per-
ovskite-based optoelectronics have received significant attention in recent years and have
been investigated more experimentally. In this regard, due to limitations in the number of
structures and materials that can be examined experimentally, theoretical calculations play
a critical role in understanding the fundamental mechanisms behind experimental observa-
tions and selecting optimal systems and materials. Theoretical studies can provide helpful
guidance for the design and development of perovskite materials. Cai’s group used DFT
calculations to study the atomic and electronic structure of (­C4H9NH3)2PbBr4 single-layer
perovskite, investigating charge carrier mobility and deformation potential. They showed
that the carrier mobility in the 2D (­C4H9NH3)2PbBr4 layer is superior to those of the 3D
structure (Lei et al. 2018). Shojaei’s group investigated the effect of the rotation of meth-
ylammonium cation in C ­ H3NH3PbX3 on electronic and optical properties. They reported
changes in the band gap due to cation-cation and cation–anion interactions (Mehdizadeh
et al. 2019). In this work, we study (OCA) (MA)n−1 ­Pbn ­Br3n+1 DJ phase perovskite based
on bivalent (OCA), known as octandiamine organic cation. Using first principle calcula-
tions based on DFT, we investigate the geometric, electronic structures, and optical proper-
ties by varying the layer number (n) within the range of 1–3. The main goal of this work
is to provide a quantitative eValuation of the electronic structures and optical properties
of octandiamine compared to well-known butylamine (BA) cation, offering a theoretical
basis for the development of DJ 2D perovskites for optoelectronic applications. To our best
knowledge, there is no systematic theoretical study on 2D DJ phase perovskite based on
bivalent (OCA) cation. However, compared to (BA) 2D perovskite, DJ phase perovskite
offers a good alternative for optoelectronic applications due to its high stability.

2 Computational details

Calculations were performed within density functional theories under OPENMX

(OMX) package version 3.9 (http://​www.​openmx-​square.​org/, Ozaki 2003). General-
ized gradient approximation (GGA) applying Perdew-Burke-Ernzerhof (PBE) was used
for the electron exchange–correlation functionals (Perdew et al. 1996). The basis func-
tions consist of pseudoatomic orbitals (Ozaki and Kino 2004) are denoted as s2p2d1
for N and C atoms, s2p1 for H atoms, s3p2d2 for Br atoms, and s3p2d2f1 for Pb atoms.
The cutoff energy of the plane wave was set at 300 eV. The convergence criteria for
single atomic energy is 1 × ­10−7 eV/atom. A set of functions based on the atomic axis
is taken from the documentation of the OMX software package. The lattice structures
were fully relaxed with the force acting on each atom of 0.1 eV Å−1. For the Brillouin
zone, the k-point sampling was done with the Monkhorst–Pack scheme centered at the
G point, for both ionic and self-consistent field (SCF) iterations. The high-symmetry
k-path used in the band-structure calculations are (S, Y, G, S) for RP and (Q, Z, G, F)
for the DJ phase. The k-path coordinates are S (0.5, 0.0, 0.0), Y (0.0, 0.5, 0.0), G (0.0,
0.0, 0.0), Q (0.0, 0.5, 0.5), Z (0.0, 0.0, 0.5) and F (0.0, 0.5, 0.0).

13
950 Page 4 of 17 N. Fathalizadeh et al.

3 Results and discussion

The electronic structures of 2D (BA)2 (MA)n−1 ­Pbn ­Br3n+1from RP phase and (OCA)
(MA)n−1 ­Pbn ­Br3n+1 from DJ phase perovskites were studied. (BA) refers to the monoamine
cation with a C­ 4H11N structure, while (OCA) is the diamine cation with a C ­ 8H20N2 struc-
ture. The structure for n = 1, 2, and 3 were considered, where n represents the number of
layers. The model structures are shown in Fig. 1. The optimized lattice parameters, Pb–Br
bond lengths, and bandgaps (Eg) for the (BA) and (OCA) based 2D halide perovskite sys-
tems are reported in Table 1. It was observed that as the number of layers, n, increases, the
lattice constants, c, also increase. Additionally, the bond lengths of Pb–Br in OCA cation
perovskite were found to be larger than those in the BA cation perovskite, which causes
more distortion of the octahedron in the RP phase by increasing n (Pisanu et al. 2020).

3.1 Electronic properties

To analyze the electronic features of both RP and DJ phases structure, band structures were
calculated using the PBE functional methods. Figure 2 shows the calculated band struc-
tures of the layered 2D RP and DJ perovskites. As can be seen the band structures of RP
and DJ phases with various numbers of inorganic layers have a direct bandgap, that the
valence band maximum (VBM) and conduction band minimum (CBM) located at the G
point of the Brillouin zone, which means these perovskites have direct-bandgap structures.
The bandgap values for the n = 1, 2 and 3 of 2D layered RP and DJ perovskites are 2.37,
2.26, 2.23 eV for RP and 2.68, 2.37, 1.43 eV for DJ phases, respectively. Similar to other
2D perovskites, the band gap of both phases decreases as the thickness of the inorganic
layer increases, demonstrating that the bandgap can be tuned via the thicknesses of the
inorganic layer. This tunability of the bandgaps as a function of n can be attributed to quan-
tum confinement effects.
Subbands are formed around the gap for n = 1–3, showing a descending trend of the
quantum confinement with increasing n (Soe et al. 2019). Furthermore, as n increases,
band splitting can be observed around the valence band maximum and conduction band
minimum. The result indicates that the changes in the thicknesses of inorganic layers do
not affect the dispersion configuration of the band structure but affect the bandgap region.
To gain more insight into the orbital contributions and understand the bonding mecha-
nisms between atoms, we performed both total DOS and PDOS calculations, as illustrated
in Fig. 3. The contribution of BA and OCA cations to the DOS is mainly observed at the
low energy region of the valence band from − 4 to 4 eV, away from the band edges, as
shown in Fig. 3. Meaning that the organic cations do not directly affect the band gaps of 2D
perovskite. The PDOS near the Fermi energy level is dominated by the interaction between
the s and p orbitals of the metal cation Pb and the halogen anion Br atoms. The CBM is
contributed by the Pb-p state, while the VBM is occupied by the hybridization of the Br-p
state with a small amount of the Pb–s state. By increasing n in the RP phase, the VBM in
the Pb–s state shifts to higher energies, and in the DJ phase, the CBM in the Pb-p state
gradually moves to the lower energy. Based on these results, it can be concluded that the
band edge state primarily originates from Pb–Br bonds. However, the structure of organic
cations, such as alkyl chain length and ammonium compounds can affect the inorganic
framework of ­[PbBr6]4−, thereby greatly influencing the optoelectronic properties (Chen
et al. 2018). This also implies that the length of the Pb–Br bond plays an insignificant
role in the electronic structure, where the recombination of excited electrons-holes and

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Fig. 1  Crystal structures of two-dimensional (2D) hybrid perovskite (BA)2 (MA)n−1 ­Pbn ­Br3n+1 with a n = 1,
b n = 2, c n = 3 and (OCA) (MA)n−1 ­Pbn ­Br3n+1 with d n = 1, e n = 2 and f n = 3

excitons is confined within the ­[PbBr6]4− octahedron. The smallest bandgap is explained by
the good overlap between the p orbitals of the Pb and Br atoms, which reduces the carrier
confinement. This is desirable for lower excitation energy from the VBM to CBM, leading
to improved conductivity.

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950 Page 6 of 17 N. Fathalizadeh et al.

Table 1  Optimized lattice parameters, Pb-Br bond lengths, and band gaps (Eg) of 2D (BA)2 (MA)n−1 ­Pbn
­Br3n+1 and (OCA) (MA)n−1 ­Pbn ­Br3n+1
Compounds a (Å) b (Å) c (Å) α (°) β (°) γ (°) Pb–Br (Å) Eg (eV)

(BA)2 Pb ­Br4 8.99 8.99 28.7 90 90 90 3.17 2.37

(BA)2 MA ­Pb2 ­Br7 8.21 8.51 40.24 89.69 90.82 89.76 2.78 2.26
(BA)2 ­MA2 ­Pb3 ­Br10 8.23 8.51 52.77 89.27 89.63 90.12 2.76 2.23
(OCA) Pb B
­ r4 13.50 8.34 27.46 90 106.5 90 3.18 2.68
(OCA) MA ­Pb2 ­Br7 17.82 8.90 38.08 90 100 90 3.09 2.37
(OCA) ­MA2 ­Pb3 ­Br10 17.91 8.91 51.37 90 100.2 90 3.04 1.43

To complete our theoretical analysis, we also computed the effective masses ­(m*/me) of
carriers defined around the VBM and CBM within Eq. (1):

1 1 𝜕 2 E(k)
∗
= 2 (1)
m ℏ 𝜕k2
where k is the wave vector and E (k) is the eigenvalue of the energy band. In general, a
greater dispersion of band edges results in a smaller effective mass, and vice versa. Fur-
thermore, the wannier exciton model [1] was used to estimate the exciton binding energies
­(Eb), as the exciton energies directly affect the recombination rates of electron–hole pair.
The exciton binding energies are given by Eq. (2) (Jong et al. 2016; Filip et al. 2014):
m∗r 1
Eb ≈ 13.56
me 𝜀20
(eV) (2)

where m∗r is reduced exciton mass ( m1∗ = 1

m∗e
+ 1
m∗h
) and 𝜀0 is static dielectric constants. Fig-
r
ure 4 presents the effective carriers mass and exciton binding energy for (BA)2 (MA)n−1
­Pbn ­Br3n+1 and (OCA) (MA)n−1 ­Pbn ­Br3n+1 with n = 1, 2, 3. The effective electron masses
of (OCA) (MA)n−1 ­Pbn ­Br3n+1 ((BA)2 (MA)n−1 ­Pbn ­Br3n+1) decrease from 0.351 (0.22)
(n = 1) to 0.243 (0.163) (n = 3) and the effective hole masses varied from 0.753 (0.4) (n = 1)
to 0.278 (0.240) (n = 3), indicating that carriers are transported slowly in low dimensional
perovskite materials. The small effective masses are caused by strong s–p antibonding cou-
plings at the CBM and VBM. However, the effective mass increases as the thickness of the
inorganic layers decreases, making the formation of excitons in 2D perovskites easier. It
can be deduced that in the inorganic materials the exciton is characterized as a Wannier
exciton, while in the organic counterpart, the exciton exhibits features of a Frenkel exciton
(Neutzner et al. 2018). It is worth noting that our system represents hybrid material that
combines both inorganic semiconductors P ­ bBr2 and organic cations BA or OCA and as a
result, excitons are also hybrid. The carrier effective masses in 2D perovskites can be tai-
lored depending on the selection of organic spacer and metal cation. This confirms that the
effective mass can be adjusted significantly by modifying the ionic composition (Dyksik
et al. 2020). On the other hand, the effective mass of electrons and holes is influenced by
the alkyl chain lengths and the distance between the inorganic layers.
As shown in Fig. 4 the E ­ b of DJ phase (OCA) (MA)n−1 ­Pbn ­Br3n+1 decreases from the
338.5 meV (n = 1) to 137.24 meV (n = 3) when the inorganic layer number increases,
which is in good agreement with those reported in similar 2D layered perovskite (Tan-
aka and Kondo 2003). These results demonstrate strong thickness-dependent quantum

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Electronic and optical properties of two‑dimensional perovskite… Page 7 of 17 950

(BA)2 (MA)n-1 Pbn Br3n+1 (OCA) (MA)n-1 Pbn Br3n+1

(a) n=1 (d) n=1

(b) n=2 (e) n=2

(c) n=3 (f) n=3

Fig. 2  Calculated band structures for (BA)2 (MA)n−1 ­Pbn ­Br3n+1 and (OCA) (MA)n−1 ­Pbn ­Br3n+1 for a, d
n = 1, b, e n = 2 and c, f n = 3

confinement. From Fig. 4 and as mentioned above, with decreasing n, the organic fea-
ture dominates, and exciton binding energy and effective mass are increased as it is
typical of organic materials in which these parameters are higher than those of inor-
ganic. Besides, in n = 1 which is a pure 2D structure, enhanced quantum confinement
effects lead to enhancing the exciton binding energy. On the other hand, the binding

13
950 Page 8 of 17 N. Fathalizadeh et al.

(BA)2 (MA)n-1 Pbn Br3n+1 (OCA) (MA)n-1 Pbn Br3n+1

(a) n=1 (d) n=1

(b) n=2 (e) n=2

(c) n=3 (f) n=3

Fig. 3  Calculated partial density of state (PDOS) of (BA)2 (MA)n−1 ­Pbn ­Br3n+1 and (OCA) (MA)n−1 ­Pbn
­Br3n+1 for (n = 1, 2, 3)

energies of OCA are higher than those of BA structure (­ Eb = 193.54, 92.52, 74.6 meV
for n = 1, 2, 3), indicating that the excitonic effects in the OCA perovskite are strong.
The strong exciton effect of these materials may increase the photoluminescence (PL)

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Electronic and optical properties of two‑dimensional perovskite… Page 9 of 17 950

Fig. 4  The calculated effec-

tive masses of electron ­(me*/
me) and hole ­(mh*/me), and
exciton-binding energies (­ Eb) of
2D layered (OCA) (MA)n−1 ­Pbn
­Br3n+1 and (BA)2 (MA)n−1 ­Pbn
­Br3n+1 perovskite with different
layer numbers

quantum efficiency at room temperature, making them suitable for LED applications
(Chen and Shi 2017).

3.2 Optical properties

For the development of new optoelectronic materials, it is very important to investigate

their optical properties. The most important parameter to study the optical characteristic is
optical absorption and reflection with optical conductivity that can be derived from dielec-
tric functions, ε(ω). ε(ω) is also one of the main quantities in electrical properties, which
can be used to study other optoelectronic parameters. ε(ω) can be expressed by Eq. (3)
(Chen et al. 2021):
𝜀(𝜔) = 𝜀1 (𝜔) + i𝜀2 (𝜔) (3)
which is used to describe the linear response of a material to incident light.
The imaginary part of the dielectric functions can be obtained from the electronic
density of states associated with direct interband transitions with the following equation
(Goumri-Said et al. 2019; Lin et al. 2022):

2𝜋e2 ∑ |⟨ c ⟩|2
𝜀2 (𝜔) = | Ψ |̂u.r|Ψvk | 𝛿(Ekc − Ekv − E) (4)
Ω𝜀0 k,v,c | k |

where ω stands for the frequency of light, and e is the electronic charge. Ψck and Ψvk are
respectively the conduction and valence band wave functions at k.
ε1 is the real part of the dielectric function and can be obtained from the well-known
Kramers–Kronig transformation (Wooten 1973):
∞
𝜔� 𝜀2 (𝜔� ) �
𝜋 ∫ 𝜔�2 − 𝜔2
2
𝜀1 (𝜔) = 1 + P d𝜔 (5)
0

The frequency-dependent absorption coefficient, α(ω) is determined by the following

equation (Chen et al. 2021):

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950 Page 10 of 17 N. Fathalizadeh et al.

√ �� �1
2
𝛼(𝜔) = 2𝜔 2 2
𝜀1 (𝜔) + 𝜀2 (𝜔) − 𝜀1 (𝜔) (6)

We calculated the dielectric energy dispersion of both RP and DJ phases as a function

of incident photon energy from 0 to 8 eV, presented in Fig. 5. From Figs. 5a, b both phases
have a general upward trend in the visible region. When the energy is greater than the band
gap value, the ε1(ω) increases significantly.
The static dielectric constants are 3.15, 4.03, 4.19 for RP (n = 1, 2, 3) and 3.10, 3.41,
3.57 for DJ (n = 1, 2, 3) respectively, according to Figs. 5a and b.
It can be seen that with the increase in the number of layers, the curves move towards
the large wavelength, which means a redshift in the visible region. A similar trend is
observed in the imaginary part of the dielectric function shown in Figs. 5c and d. ε2(ω)
shows the formation energy of excitons, which is related to the transition from band to
band (Huang et al. 2017).
According to the PDOS plots, the ε2 peaks indicate the transition between the VB and
CB orbitals. In particular, the low energy peaks are composed of transitions between the
Br-p orbitals in the VB and the Pb-p orbitals in the CB. The first peak of the imaginary
part of the dielectric function represents a direct optical transition, known as the optical

Fig. 5  Calculated real and imaginary parts of the dielectric function of RP (a, c), and of DJ (b, d) phases

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Electronic and optical properties of two‑dimensional perovskite… Page 11 of 17 950

Fig. 6  Calculated absorption coefficients α(ω) of a RP, b DJ phases

Fig. 7  Calculated Reflectivity of a RP, b DJ phases

gap. However, for both phases increasing number of layers leads to the redshift accord-
ing to the decrease of band gap value and the peak intensity has increased. Furthermore,
ε2(ω) peaks determine the number of peaks in α(ω).
α(ω) shows the penetration length of the photon into the material when the energy of
the incident photon is greater than the band gap energy, Eg, of the material (Zhang et al.
2022).
The calculated optical absorption spectra are depicted in Fig. 6. It is observed that the
optical absorptions of the RP phase (n = 1, 2, 3) exhibit peaks at 3.7, 3.5, and 3.4 eV, and
that of the DJ phase (n = 1, 2, 3) at 4.5, 4.2, and 4.4 eV respectively. The large absorp-
tion properties of 2D perovskites are thought to be mainly originated from two aspects:
the direct bandgaps and the p–p transitions (Wang et al. 2017). As ε1(ω) decreases, the
α(ω) for interband electron transition increases significantly. Moreover, α(ω) magnitude is
higher (~ 7.4 × ­104 ­cm−1) for the DJ phase than RP (~ 5.5 × ­104 ­cm−1) in the energy range
3–5 eV. The DJ perovskite has better absorption characteristics, so has great potential in
optical applications as an absorption layer.
Information about optical reflection is obtained from dielectric functions as shown in
Fig. 7. For the RP the peak is in the visible range of the spectrum 2.5–3.5 eV. It was found

13
950 Page 12 of 17 N. Fathalizadeh et al.

the maximum reflection occurs in the visible region up to 21% for n = 3. For the DJ phase,
the maximum light is reflected in 3.5–4.5 eV up to 20% for n = 3.
The real and imaginary parts of conductivity represent the in-phase (dissipation) and
out-of-phase (reactive) responses to the electric field, respectively. The real and imaginary
parts of the optical conductivity δ(ω) can be derived from (Kholil et al. 2021):
𝛿(𝜔) = 𝛿1 (𝜔) + i𝛿2 (𝜔) (7)

𝜔𝜀2 (𝜔)
𝛿1 (𝜔) = (8)
4𝜋
The real and imaginary parts of the conductivity δ(ω) for the two phases are plotted in
Fig. 8. The real part δ1(ω) represents the energy dissipation (Zhang et al. 2022). There is
an energy threshold at the energy gap for interband transitions. So, we expect interband
transition appears in the frequency dependence of the real part of the conductivity for an
allowed electronic transition. The value of δ1(ω) for DJ (1.8) is greater than that of RP
(1.6), indicating that the DJ phase has the best conductivity. The imaginary part δ2(ω)
shows the nature of electron resonance caused by alternating electric field as demonstrated
in Figs. 8c, d.

Fig. 8  Calculated real and imaginary parts of conductivity for RP (a, c), and DJ phases structure (b, d)
respectively

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Electronic and optical properties of two‑dimensional perovskite… Page 13 of 17 950

The optical properties of the different layers of optoelectronics devices can be investi-
gated from the transfer matrix method by using the wavelength depending on the refractive
index (dispersion curves). These could be helpful to design the optimum structure of our
devices. Also, minimum reflection of incident light from the solar cell layers and maxi-
mum extraction of light from LEDs are very important and refractive index dependent.
Figure 9 shows the real part of the refractive index of the RP (a) and DJ (b) phases. The
value of the refractive index changes significantly with a change in the n value for both
phases. The maximum values of refractive index are, 2.06 at 2.8 eV for n = 1, 2.4 at 2.5 eV
for n = 2, and 2.5 at 2.57 eV for n = 3, for RP phase and they are, 2.3 at 3.5 eV for n = 1, 2.3
a t 3.1 eV for n = 2 and 2.5 at 2.9 eV for n = 3, for DJ phase. The infrared refractive index of
RP and DJ phase structures are 1.7, 2, 2.04 and 1.7, 1.8, 2.07 for n = 1, 2, 3 respectively. By
increasing the n value for both phases, the infrared refractive index increased and became
closer to those in the 3D structure.

4 Conclusion

In conclusion, two-dimensional RP and DJ phases of perovskites have been comparatively

studied theoretically due to their attractive properties resulting from quantum confinement
and dielectric confinement effects. The band gap, exciton binding energy, effective mass,
dielectric function, optical conductivity, absorption, and reflection spectra of 2D (OCA)
DJ perovskite and 2D (BA) RP perovskite were studied using the DFT calculation method.
The results obtained indicate that these properties strongly depend on the number of inor-
ganic layers (n). It was observed that the number of inorganic layers affects physical and
chemical properties, leading to decreases in the effective mass and exciton binding energy
in both phases as the number of layers increases. The effective masses in the DJ phase are
larger than in the RP phase, which shows that the carriers in the DJ phase are transferred
slightly slower. On the other hand, the exciton binding energy becomes large in the DJ
phase, indicating higher electron–hole recombination and shorter diffusion length that can
be implemented in LEDs to enhance the efficiencies. The maximum reflection interval in
the RP phase is 2.5–3.5 eV (with a maximum of 21% for n = 3) and in the DJ phase is in
the 3.5–4.5 eV range (with a maximum of 20% for n = 3). The results also showed that the

Fig. 9  The calculated refractive index of a RP and b DJ phases structure respectively

13
950 Page 14 of 17 N. Fathalizadeh et al.

conductivity of the DJ phase is superior to that of the RP phase. The optical activity of
these 2D perovskites is in the UV–visible region of the spectrum with a high absorption
coefficient of (~ 7.4 × ­104 ­cm−1) for (OCA) DJ and (~ 5.5 × ­104 ­cm−1) for (BA) RP struc-
tures. Our results indicate that the 2D (OCA) DJ perovskite structure has better properties
for use as an active layer in optoelectronic devices. Our theoretical approach paves the way
toward optimizing the performance of 2D-DJ layered perovskite materials-based optoelec-
tronic devices.

5 Supplementary information

Any information about more details on calculations and theoretical models is available
through direct contact with authors.
Acknowledgements The authors are grateful to the University of Tabriz for their support.

Author contributions The authors contributed to the design and implementation of the research, the analysis
of the results, and the writing of the manuscript.

Funding This research received no specific grant from any funding agency in the public, commercial, or
not-for-profit sectors.

Data availability The datasets used and/or analyzed during the current study are available from the corre-
sponding author upon reasonable request.

Declarations
Conflict of interest The authors declare that they have no conflicts of interest.

Ethical approval This article does not contain any studies involving human participants performed by any
of the authors.

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