Computational and Theoretical Chemistry 1209 (2022) 113624

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Computational and Theoretical Chemistry

journal homepage: www.elsevier.com/locate/comptc

First-principles calculations to investigate structural, electronics, optical

and elastic properties of Sn-based inorganic Halide-perovskites CsSnX3 (X
= I, Br, Cl) for solar cell applications
Jalil Ur Rehman a, *, Muhammad Usman a, Sana Amjid a, Muhammad Sagir b, M. Bilal Tahir a,
Abid Hussain a, Iftikhar Alam c, Ruqia Nazir d, Hussein Alrobei e, Sami Ullah f,
Mohammed Ali Assiri f
a
Department of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, Pakistan
b
Department of Chemical Engineering, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, Pakistan
c
Department of Physics, The Islamia University of Bahawalpur, Pakistan
d
Department of Chemistry, Kohat University of Science and Technology Kohat, KPK 26000, Pakistan
e
Department of Mechanical Engineering, College of Engineering, Prince Sattam Bin Abdul aziz University, Al Kharj, Saudi Arabia
f
Department of Chemistry, College of Science, King Khalid University, P.O.Box 9004, Abha 61413, Saudi Arabia

A R T I C L E I N F O A B S T R A C T

Keywords: The structural, electronic, optical, and elastic properties of cubic inorganic-perovskites CsSnX3 (where X = I, Br,
DFT-study Cl) based on Sn were investigated using a Density Functional Theory (DFT) based Cambridge Serial Total Energy
Sn-based perovskites Package (CASTEP) code with Ultrasoft Pseudo-Potential (USP) plane-wave and Perdew-Burke-Ernzerhof (PBE)
Light-emitting diodes
exchange–correlation function of the Generalized Gradient Approximation (GGA). The calculated lattice pa­
Solar cells
rameters and band gap match well with the previous studies. These materials have a direct and narrow band gap
and can be utilized to increase the conductivity. All the compounds are found anisotropic and ductile according
to the anisotropic factor and Poisson’s ratio, respectively. These compounds have high optical absorption and
conductivity, according to optical characteristics, and have been discovered to be a promising contender for solar
cell applications. Due to their direct band gap, these materials are also suitable for light-emitting diodes (LED)
and other reflectivity purposes. CsSnI3 may be a better choice for LEDs and solar cells due to its narrower band
gap.

1. Introduction been created mostly in materials having methyl ammonium lead (Pb)
halide [8–15]. The metal halide perovskites have attracted a lot of
Hybrid halide perovskites with the general formula ABX3 (where A, attention from researchers [16–24] because of their outstanding opto­
B, and X are respectively inorganic/organic cation, metal cation, and electronic characteristics like high absorption and tunable bandgaps;
halogen anion) are widely used commercially in a number of sectors due smaller carrier effective masses; dominant point defect and broad ab­
to their natural abundance and inexpensive cost. [1]. The materials may sorption spectrum; higher mobility and long charge diffusion lengths;
also be readily transformed into thin films and various crystal structures and high optical absorption [5,6]. Furthermore, these resources are
suitable for many applications, like nano-crystals, nano-rods, nano- abundant and inexpensive as compared to other materials. As a conse­
wires, and nano-particles [1–5]. Consequently, perovskites-based tech­ quence, solar cells made from such materials will be more precise than
nology is predicted as less expensive and precise than silicon-based those made from silicon [6]. This semiconductors class can also be uti­
technology [6]. Halide hybrid perovskites have garnered the most in­ lized in many other electronic devices like LEDs, photodetectors, and
terest in the scientific community over the last decade since their power such devices which are used to transform the solar energy to fuel energy
conversion efficiency has grown from 3.8% to 23.7 % between 2009 and [16,17]. Some studies show that perovskites also have semiconducting
2018 [7,11]. So far, the greatest efficiency reported for solar cells has and insulating behavior [25,26]. A better and basic understanding of the

* Corresponding author
E-mail address: [email protected] (J. Ur Rehman).

https://doi.org/10.1016/j.comptc.2022.113624
Received 19 November 2021; Received in revised form 25 January 2022; Accepted 26 January 2022
Available online 11 February 2022
2210-271X/© 2022 Elsevier B.V. All rights reserved.
J. Ur Rehman et al. Computational and Theoretical Chemistry 1209 (2022) 113624

characteristics of semiconductors is required to forecast a particular calculating the elastic constants, the strain amplitude was set to a
device and advancements. Hence, research in structural characteristics, highest value of 0.003 with a total energy of 4 × 10− 6 eV per atom.
electronic properties, optical, and elastic behavior, and comprehending During the computation of the elastic constants, the maximum force was
the complete features of the system, is critical. Following the discovery maintained at 1 × 10− 2 eV/Å and the maximum ionic displacement was
of organic perovskites, diverse characteristics of halide perovskites maintained at 1 × 10− 4 Å. During geometry optimization, the outside
which involve metal halides have been discovered for one or many stress and the relative external hydrostatic pressure were kept at zero.
compounds group to be utilized for applications like solar cells and di­ We optimized the geometry after generating the unit cell and then
odes in the recent years [7]. The majority of accurate perovskite com­ computed all the relevant properties.
pounds include lead (Pb) which are poisonous and unacceptable. We
have utilized first-principles calculations to explain some properties of 3. Results and discussions
metal halide perovskite compounds which are inorganic and free from
Pb.Fig. 1. 3.1. Structural properties
The structural, electronic, optical, and elastic properties of the metal
halide perovskites CsSnX3 (X = I, Br, Cl) based on Sn are investigated in First, the geometries of the built-in unit cell were optimized for our
the present study. It is important to explore the solid optical properties compounds with a space group Pm3m (2 2 1). The atomic positions for
of a material to understand its electronic properties. The optical char­ Cs were kept (0.0, 0.0, 0.0) and (0.5, 0.5, 0.0) for X (I, Br, Cl) while the
acteristics of the materials may also be used to determine the reaction of Sn atoms were kept at (0.5, 0.5, 0.5). Keeping the total energy of the cell
the materials to light. Therefore, a comprehensive understanding of the at a minimum, the equilibrium lattice parameters are calculated using
optical characteristics of materials used in optoelectronic devices such the Murnaghan equation of state, and the results are obtained over a
as solar cells, diodes and lasers is critical for their development. The wide range of lattice constants [31,32]. The total energy has been esti­
optical characteristics of CsSnX3 (X = I, Br, Cl) materials, in particular, mated as a function of the volume between the unit cell and equilibrium
have yet to be thoroughly investigated. We used first-principles calcu­ cell. By changing atoms in place of X, a change in structural parameters
lations to investigate the structural, electronic, optical, and elastic is observed. The lattice parameters were modified by altering the atoms
characteristics of the chosen metal halide perovskite compounds in and the unit cell volume was also changed as a result of the changes in
order to produce suitable perovskites for use in solar cells and other the lattice parameters. Using geometry optimization, the lattice pa­
optoelectronic devices. rameters are found 6.355, 5.935 and 5.697 Å for CsSnI3, CsSnBr3, and
CsSnCl3, respectively. These values are compatible with the previously
2. Computational methodology available statistics in several respects as mentioned in Table 1. This
demonstrates the precision of our first-principles computations.
We used an Ultra-Soft Pseudo-Potential (USP) plane-wave technique
to compute the structural, electronic, optical, and elastic characteristics
of the material. Evaluations may be done fast and accurately by utilizing 3.2. Electronic band structure and density of states
ultra-soft pseudopotential USP plane-waves, without considering the
approximation of orbitals form. The computations were performed in Figs. 2, 3 and 4 are presenting the band-structure corresponding to
the Cambridge Serial Total Energy Package (CASTEP) code, which is the total density of states of CsSnI3, CsSnBr3, and CsSnCl3, respectively.
based on density functional theory (DFT) [27]. The Perdew Burke Ern­ The structure of the electronic band reveals the energy range in which
zerhof (PBE) exchange–correlation functional of the Generalized electrons can exist (conduction band) as well as the region in which the
Gradient Approximation (GGA) is used in this research as it is faster and electron availability is zero (valence band). The fermi level (EF) is taken
more efficient than the other approximations [28]. The interaction be­
tween the nuclei and the inner electrons of the shell causes the formation Table 1
of an ionic core. The valence electrons then interact with this ionic core. Lattice Parameter, Volume and Band Gap Energy.
As a result, there is a rapid convergence of the electron–ion potential. In Co-relational Lattice Constant Volume Band Gap
the present case, the value of total energy per atom is taken as 5 × 10-8 Functional (A0) (A0)3 (eV)
KeV. The relative residual forces acting on atoms as a result of the ge­ CsSnI3 (Present Study) 6.355 256.65 0.60
ometry optimization were kept to 0.1 eV/Å. On the Monkhorst pack CsSnBr3 (Present Study) 5.935 209.05 0.76
grid, the k-integration was finalized at a dimension of 4 × 4 × 4 k-points- CsSnCl3 (Present Study) 5.697 184.90 1.19
mesh, and the cutoff of energy was taken at 272.100 eV throughout the CsSnI3 (Other Study) 6.2712 246.63 0.73
[29]
whole Brillouin-zone. In the process of the geometry optimization, the
CsSnBr3 (Other Study) 5.878 203.09 0.60
maximum ionic displacement was maintained within a range of 2 × [30]
10− 3 Å. Furthermore, the BFGS method as well as the Pulay density CsSnCl3 (Other Study) 5.6250 177.98 1.28
mixing technique were also used for optimizing the geometries. For [29]

Fig. 1. Unit Cell of (a) CsSnI3 (b) CsSnBr3 (c) CsSnCl3.

2
J. Ur Rehman et al. Computational and Theoretical Chemistry 1209 (2022) 113624

Fig. 2. (a) Band Structure (b) TDOS of CsSnI3.

Fig. 5. (a) TDOS (b) PDOS of CsSnI3.

Fig. 3. (a) Band Structure (b) TDOS of CsSnBr3.

Fig. 4. (a) Band Structure (b) TDOS of CsSnCl3.

at 0 eV as all the calculations were carried out at 0 K without considering Fig. 6. (a) TDOS (b) PDOS of CsSnBr3.
the effect of finite temperature. The EF separates the conduction band
and valence band from each other. The valence band lies below the EF investigation. The main peak of TDOS appears at − 21.04, − 21.01, and
the while the conduction band lies above the EF. The band-gap has been at − 20.97 eV for CsSnI3, CsSnBr3, and CsSnCl3, respectively. This main
determined by taking the difference between valence band maxima peak corresponds to the d-state of all these compounds.
(VBM) and conduction band minima (CBM). The semiconductor mate­ The valence band for all three materials in the energy range of − 10 to
rial may possess the direct or an indirect energy band gap depending 0 eV is constituted by s and p-states only as the d-state appears beyond
upon the band structure. The band gap is considered as a direct band gap − 20 eV. The conduction band for CsSnI3 and CsSnBr3 in an energy range
if the maxima of the valence band occurs precisely upon the minima of of 0 to 20 eV is constructed by s and p-states only while the d-state is
the conduction band. It is also found that an indirect bandgap appears absent in an energy range from 0 to 20 eV. The conduction band for
when the valence band maxima and the conduction band minima are not CsSnCl3 in an energy range of 0 to 15 eV is also constituted by s and p-
precisely upon each other. For all of the materials under research, the states only as the d-state is also not found in this range. At the fermi
VBM and CBM are seen to be exactly upon each other. This results in a level, there is no sharp peak observed in the density of states which
direct band gap for all of the compounds under investigation. The shows that the materials are not the pure conductors, but the materials
computed values of the band gap for our materials are found to be possess the small values of the energy band gap which shows that these
consistent with the already available data. CsSnI3, CsSnBr3, and CsSnCl3 materials will also not be the insulators. Therefore, these compounds
have direct band gaps with values 0.60, 0.76, and 1.19 eV, respectively. will act as the semi-conducting materials which is a key factor for the
Figs. 5, 6 and 7 depict the TDOS and PDOS of the compounds under

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J. Ur Rehman et al. Computational and Theoretical Chemistry 1209 (2022) 113624

is critical for the actual implementation in solar cells material. For

CsSnI3, CsSnBr3, and CsSnCl3, the major absorption peaks are found at
14.45, 14.37, and 14.69 eV, respectively. The absorption spectrum in
Fig. 8 shows that the value of absorption is 0 for all compounds at 0 eV.
For CsSnI3, the major peak of conductivity (real) is found at 8.45 eV,
whereas the imaginary peak is at 14.85 eV. For CsSnBr3, the highest
peak of conductivity (real) appears at 13.84, and conductivity (imagi­
nary) appears at 14.65 eV, whereas for CsSnCl3, the conductivity (real)
possesses the main peak at 14.12 and conductivity (imaginary) has a
major peak at 14.90 eV. For all compounds, conductivity (real) equals
to 0 at 0 eV. CsSnCl3 has an important role in conductivity (real) and its
highest value is 5.22 at 14.12 eV. The real component of the dielectric
constant defines a material’s capability to interact with an electric field
(store and remit energy) without absorbing it, while the imaginary part
indicates the ability of a material to permanently absorb energy from a
time-varying electric field. CsSnI3 has a real part of the dielectric func­
tion at 2.24 eV and an imaginary part of the dielectric function at 3.15
eV. For CsSnBr3, the real part of the dielectric function is found at 2.49
eV and the imaginary part is found at 3.97 eV. For CsSnCl3, the real
portion of the dielectric function appears at 2.57 eV, while the imagi­
nary part of the dielectric function appears at 4.45 eV. At 0 eV, the value
of dielectric function (real) is 5.092, 4.465 and 3.907 for CsSnI3, CsSnBr3
and CsSnCl3 respectively. So, the dielectric function (real) has the
Fig. 7. (a) TDOS (b) PDOS of CsSnCl3. highest value for CsSnI3 than the other two compounds. The leading
peak of loss function appears at 17.83, 19.95 and at 18.41 eV for CsSnI3,
materials to be used in optoelectronics. CsSnBr3 and CsSnCl3 respectively. All three compounds show zero value
of loss function at 0 eV while the highest peak of the loss function is
shown by CsSnCl3 at 18.41 eV. For CsSnI3, the major peak of refractive
3.3. Optical properties index (n) is at 2.43 eV, and the main peak of refractive index (k) is
at 3.54 eV. For CsSnBr3, the major peak of refractive index (n) is at 2.62,
The parameters such as the coefficient of absorption, capability to and the main peak of refractive index (k) is at 14.26 eV. For CsSnCl3, the
reflect, refractive index, the function of energy loss, conductivity, and major peak of refractive index (n) is at 2.73, and the main peak of
the dielectric function have been examined and explained to assess the refractive index (k) is at 14.57 eV. At 0 eV, the value of refractive index
optical aspects of CsSnI3, CsSnBr3, and CsSnCl3. The frequency affects (n) of CsSnI3, CsSnBr3, and CsSnCl3 is 2.252, 2.101, and 1.979, respec­
certain optical properties. All of these characteristics are the conse­ tively. As a result, CsSnI3 has a larger refractive index (n) value and
quence of the interaction of the material with an electromagnetic wave consequently a greater refractive index peak than the other two com­
(light), a process known as wave-matter interaction. The observed op­ pounds. The transmittance is highly dependent to the associated en­
tical properties of CsSnI3, CsSnBr3, and CsSnCl3 are depicted in Fig. 8. As ergies and wavelength. At higher energies where the wavelength is
all the optical properties are interconnected with each other, the lower, there will be no transmittance because all of the light will be
dielectric function ε (ω) is implemented, which is given as: absorbed here. There will be a relatively strong transmittance at lower
ε(ω) = ε1 (ω) + iε2 (ω) (1) energies with longer wavelengths due to no relevant electronic transi­
tions at a range of low energies. Between the energy ranges of 12–17 eV,
The real part of the dielectric function is denoted by ε1 (ω) and the the studied compounds show significant absorption, with the greatest
imaginary part of the dielectric function is represented by and ε2 (ω) in peak at 14.69 eV. It is also discovered that when Cl is substituted with I
equation (1). The real part is concerned with content internal division, and Br, the highest absorption peak is attained. The optical and elec­
whereas the imaginary part is concerned with energy distribution (loss). tronic properties show that these compounds are suitable for light-
Other optical characteristics, such as refractive index n (ω), energy loss L emitting diodes and solar cell applications, while CsSnI3 can be a bet­
(ω), absorption coefficient I (ω), and reflectivity R (ω), are determined ter candidate for these applications due to its narrower band gap than
using the formula [33]; other studied compounds.
[ { }1/2 ]1/2
n(ω) = ε1 (ω)/2 + ε21 (ω) + ε21 (ω) /2 (2)
3.4. Elastic properties
( )
(3) The elastic properties of the materials are helpful in determining the
′
L(ω) = − I m ε(ω)− 1 = ε2 (ω) / ε1 (ω)2 + ε2 (ω)2
crystal response towards the applied forces. Moreover, these properties
[{ ]1/2
I(ω) = 21/2 ω ε21 (ω) + ε21 (ω)
}1/2
− ε1 (ω) (4) are also helpful in understanding the mechanical behavior of the com­
pound. Therefore, we have utilized the elastic constants to determine the
elastic properties and the mechanical behavior for a depth analysis of
R(ω) = (n + ik − − 1) / (n + ik + 1) (5)
the compounds. The cubic structured compounds possess three inde­
CsSnI3, CsSnBr3, and CsSnCl3 have major reflectivity peaks at 15.08, pendent elastic constants i.e., C11, C12, and C44 which are listed in
14.85, and 16.76 eV, respectively. At 0 eV, the value of reflectivity is Table 2.
0.149, 0.126 and 0.108 for CsSnI3, CsSnBr3 and CsSnCl3 respectively. The mechanical stability of a material is an important parameter to
Thus, at 0 eV CsSnI3 has a higher value of reflectivity than the other two checkout its mechanical behavior. All the compounds under study are
compounds. The coefficient of optical absorption of a material is a found mechanically stable according to the following criteria [34]:
measurement which defines that how much light with a certain wave­
C11 + 2C12 > 0; C11 − C12 > 0; C44 > 0 (6)
length or energy penetrates in the material before absorption [26]. It
also provides data on the optimal solar energy conversion efficiency that The anisotropic factor A, Young modulus E, Poisson’s ratio v, and

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J. Ur Rehman et al. Computational and Theoretical Chemistry 1209 (2022) 113624

Fig. 8. Relative Investigation of Optical Properties of CsSnI3, CsSnBr3, CsSnCl3.

Pugh’s index ratio of the CsSnX3 are listed in Table 2, which are
Table 2
calculated with the help of following equations [35]:
The Calculated Elastic Constants and Other Relative Parameters.
Parameters CsSnI3 CsSnBr3 CsSnCl3 A = (2C44 )/(C11 − C12 ) (7)
C11 31.34 41.26 34.57
B = (C11 + 2C12 )/3 (8)
C12 4.24 5.71 5.41
C44 3.97 6.59 6.85
A 0.29 0.37 0.47 Gv = (C11 − C12 + 3C44 )/5 (9)
B 13.27 17.56 15.13
Gv 7.81 11.06 9.94 GR = 5C44 (C11 − C12 )/4C44 + 3(C11 − C12 ) (10)
GR 5.53 8.81 8.69
G 6.67 9.93 9.31 G = (Gv + GR )/2 (11)
E 17.14 25.22 23.17
v 0.39 0.36 0.34
B/G 1.98 1.77 1.63 E = (9BG)/(3B + G) (12)

v = (3B − 2G)/2(2B + G) (13)

5
J. Ur Rehman et al. Computational and Theoretical Chemistry 1209 (2022) 113624

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Declaration of Competing Interest Structural, Electronics, Optical, Mechanical and Thermodynamic Properties of
YRu2P2 Compound for Superconducting Application, J. Supercond. Novel Magn.
34 (12) (2021) 3089–3097.
The authors declare that they have no known competing financial [20] L.Y. Huang, W.R. Lambrecht, Electronic band structure trends of perovskite
interests or personal relationships that could have appeared to influence halides: Beyond Pb and Sn to Ge and Si, Physical Review B 93 (19) (2016), 195211.
the work reported in this paper. [21] M.K. Zoubir, B. Fadila, B. Keltoum, A. Ibrahim, B.L. Farah, Y. Al-Douri,
A. Mohammed, Structural, electronic and thermodynamic investigation of
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