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Lead-free perovskites InSnX3 (X = Cl, Br, I) for solar cell applications:

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a DFT study on the mechanical, optoelectronic, and thermoelectric
RECEIVED
2 July 2023 properties
REVISED
31 August 2023
Redi Kristian Pingak1,∗ , Amine Harbi2 , Mohammed Moutaabbid2, Albert Zicko Johannes1,
ACCEPTED FOR PUBLICATION
13 September 2023
Nikodemus Umbu Janga Hauwali3, Minsyahril Bukit1, Fidelis Nitti4 and Meksianis Zadrak Ndii5
1
Department of Physics, Faculty of Science and Engineering, the University of Nusa Cendana, Kupang, Indonesia
PUBLISHED 2
22 September 2023 University of Casablanca, Laboratory of Chemistry and Physics of Materials LCPM, Faculty of Sciences, Department of Chemistry,
Casablanca, Morocco
3
Department of Physics Education, the University of Nusa Cendana, Kupang, Indonesia
Original content from this 4
Department of Chemistry, Faculty of Science and Engineering, the University of Nusa Cendana, Kupang, Indonesia
work may be used under 5
the terms of the Creative Department of Mathematics, Faculty of Science and Engineering, the University of Nusa Cendana, Kupang, Indonesia
∗
Commons Attribution 4.0 Author to whom any correspondence should be addressed.
licence.
E-mail: rpingak@[Link]
Any further distribution of
this work must maintain Keywords: density functional theory, quantum espresso, InSnX3 perovskites, optoelectronic properties, mechanical properties, thermo-
attribution to the
author(s) and the title of
electric properties
the work, journal citation
and DOI.

Abstract
This study aims to explore for the first time the mechanical, electronic, optical and thermoelectric
properties of cubic lead-free perovskites InSnBr3 and InSnI3 to investigate their potential applications
in solar cell devices. Additionally, the previously examined InSnCl3 perovskite is also included. The
properties of the perovskites were determined using first-principles calculation based on the well-
known Density Functional Theory (DFT) with the Generalized Gradient Approximation (GGA)
functional implemented in the Quantum Espresso package. One of the most important findings was
that the bandgaps of the compounds decrease and undergo an indirect-to-direct bandgap transition
when Cl is replaced by Br and I. This indicates that InSnBr3 and InSnI3 perovskites are more suitable
for solar cell applications. The bandgap energies for InSnCl3, InSnBr3, and InSnI3 perovskites are
0.59 eV (R→X), 0.44 eV (R→R), and 0.24 eV (R→R), respectively. The improved band gaps using the
HSE06 functional are 2.35 eV, 2.13 eV, and 2.01 eV for the respective perovskites. The materials were
found to possess chemical, mechanical, and thermodynamic stability as well as ductile behaviour.
Furthermore, the materials exhibit remarkable optical properties, including high absorption
coefficients and relatively small reflectivity. The calculated thermoelectric properties indicated high
electrical conductivity and reasonable figure of merit values, making them promising candidates for
the application in thermoelectric devices.

Introduction

Perovskite solar cells (PSCs) have recently evolved as one of the most promising candidates to replace the
conventional silicon-based solar cells, thanks to their high efficiency and cost-effective fabrication process.
Currently, Pb-based halide perovskite solar cells exhibit the highest efficiency compared to other types of PSCs
on a global scale. However, concerns regarding highly perceived toxicity of Pb in these devices have impeded
their large-scale commercialization, hampering their large-scale production [1–5]. Consequently, the
development of environmentally friendly lead-free PSCs has become crucial to realize their large-scale
production. To address this challenge, a number of novel lead-free perovskite materials have been
computationally and experimentally explored.
Ideal Pb-free materials as absorbers in PSCs should possess several key characteristics including low toxicity,
narrow and direct bandgaps, high optical-absorption coefficients, high mobilities, long charge-carrier lifetimes,

© 2023 The Author(s). Published by IOP Publishing Ltd

Mater. Res. Express 10 (2023) 095507 R K Pingak et al

low exciton-binding energies, and good stability [6]. Several potential Pb-free materials have recently been
identified as eco-friendly PSCs, including Sn-based perovskites [6–14], Ge-based perovskites [15–22], some
double perovskites [23–35], Bi-based compounds [36, 37], and Sb-based compounds [38, 39]. Among these
options, Sn-based and Ge-based perovskites have attracted considerable attention in the research community
due to their similarities to Pb-based compounds and their relatively higher efficiency compared to other Pb-free
compounds. Notably, recent studies strongly suggest that Sn-based perovskites are superior to their Ge-based
counterparts in terms of their stability and performance in solar cells [6]. Moreover, the comparatively similar
ionic radius of Sn2+ (1.35 Å) to that of Pb2+ (1.49 Å) prevents the significant lattice vibration when Pb is
substituted with Sn [6, 40].
Recently, Khan et al [41] reported that Sn-based perovskite of the form InSnCl3 is more suitable for solar cell
applications compared to InGeCl3. The authors found that the band gap of the InSnCl3 perovskite is 0.87 eV and
observed that the perovskite exhibited strong optical absorption. However, further improvement can be
obtained by substituting Cl with Br and I anions, as numerous studies have indicated that such replacement leads
to a decrease in the band gap energy of the perovskites [42–47]. As a result, it is expected that the absorption
threshold of the perovskites will shift towards lower energy, approaching the visible region. This development
enhances their potential as absorbers in PSCs.
Hence, the present study aims to employ the first-principles calculation based on the Density Functional
Theory (DFT) to examine the structural, electronic, optical, mechanical, and thermoelectric properties of Pb-
free InSnX3 perovskites, where X represents Cl, Br, and I. By evaluating the calculated properties of the
compounds, their potential performance as absorbers in PSCs is predicted and discussed. To the best of our
knowledge, the previous studies have not reported the optoelectronic, mechanical and thermoelectric properties
of cubic InSnBr3 and InSnI3 perovskites, making the computed properties of the compounds in the present
work highly significant. Moreover, the previous study on InSnCl3 [41] did not report its thermoelectric
properties. The results of this research not only aid in the development of Pb-free PSCs but also serve as
fundamental basis for future investigations on various other perovskite materials.

Computational details

In this study, the first-principle calculation of the optoelectronic and elastic properties of InSbX3 (X = Cl, Br, I)
perovskites were evaluated based on the DFT [48] using the Quantum Espresso (QE) package [49]. The GGA-
PBE functional [50] was applied with the ultrasoft pseudopotential while Broyden Fletcher-Goldfarb-Shanno
(BFGS) minimization procedure was used in the structural optimization. In addition, the optical and elastic
properties of the perovskites were computed using the thermo_pw program. To obtain more accurate band gap
energies, the HSE06 functional was also applied.
The cut-off for the wave function and the charge density energy were chosen to be 50 Ry and 500 Ry,
respectively. For the Self-Consistent Field (SCF) calculation, K-points of 6 × 6 × 6 were used whereas for the
Non-Self-Consistent Field (NSCF) calculation, k-points of size 12 × 12 × 12 were applied. The convergence
threshold for the total energy was set to be 10−8 Ry.

Results and discussion

Structural properties
The unit cell of the cubic structure of InSnX3 (X = Cl, Br, I) perovskites is visualized in figure 1. The cubic
structure of the materials belongs to the space group #221 ( pm 3̅ m ). Within this structure, In and Sn cations are
located at Wyckoff coordinates of (0, 0, 0) and (0.5, 0.5, 0.5), respectively while the X anions are located at (0.5, 0,
0.5), (0.5, 0.5, 0) and (0, 0.5, 0.5) Wyckoff coordinates.
By using this cubic structure, the total energy of the lead-free perovskites was computed as a function of the
lattice parameters. The results are presented in figures 2(a)–(c), for InSnCl3, InSnBr3 and InSnI3 perovskites,
respectively. These figures clearly indicate that the unit cell undergoes expansion when Cl is substituted with Br
and I anion, which aligns with the expected behavior.
The Birch-Murnaghan equation of states [51, 52] was then used to optimize the structure of the perovskites
and the results are depicted in table 1.
It is clear from table 1 that the optimized lattice parameter of InSnCl3 obtained using the GGA-PBE
functional in the present work is slightly lower than the corresponding value reported by Khan et al [41], who
used the GGA with Hubbard term (GGA+U). The discrepancy in the lattice parameters of perovskites resulting
from the use of different functionals is common, as observed in various other compounds including SrNiO3 [53]
and several Thallium based fluoroperovskites presented in [11]. Table 1 also indicates that the replacement of Cl

2
Mater. Res. Express 10 (2023) 095507 R K Pingak et al

Figure 1. The unit cell structure of the cubic InSnCl3 perovskite. The exact structure is possessed by InSnBr3 and InSnI3 with Cl
substituted by Br and I, respectively.

Figure 2. The total energy as a function of unit cell volume of the cubic InSnCl3 (a), InSnBr3 (b), and InSnI3 (c) perovskites.

by Br and I anions leads to an increase in the optimized lattice parameters. This can be attributed to the larger
ionic radii of the anions, which is generally true for many halide perovskite compounds [54–66].
The formation energy ∆E f of the perovskites was also calculated using equation (1) to evaluate their
chemical and thermodynamic stability.
Etot (InSnX3) - E (In) - E (Sn) - 3E (X )
∆E f = (1)
N
Here, N is the number of atoms in the unit cell, Etot (InSnX3) is the total energy of the InSnX3 (X = Cl, Br, I)
perovskites while E (In), E (Sn) and E (X ) are the energy of In, Sn, and X atoms, respectively. The computed
formation energy values are presented in table 1. It is important to note that the negative formation energy values

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Mater. Res. Express 10 (2023) 095507 R K Pingak et al

Figure 3. Phonon dispersion curves of InSnCl3, InSnBr3, and InSnI3 perovskites.

Table 1. The optimized lattice constants and formation energy of cubic

InSnX3 (X = Cl, Br, I) perovskites.

Optimized lattice con- Formation energy

stants (Å) (eV/atom)

Perovskites This study Others This study Others

InSnCl3 5.542 5.62 [41] −3.08 —

InSnBr3 5.797 — −2.76 —
InSnI3 6.170 — −2.41 —

of the compounds indicate their chemical stability, suggesting that these compounds can be experimentally
synthesized under ambient conditions.
To investigate the thermodynamic stability of the studied perovskites, the phonon dispersion curves were
calculated and the results are shown in figure 3. It is clear from figure 3 that InSnX3 (X = Cl, Br, I) perovskites
possess positive lattice vibrational frequency for all phonon modes, implying their thermodynamic and
dynamical stability. Similar vibrational properties were also shown for various perovskites including lead-free
double perovskites Ga2PdX6 (X = Cl, Br, and I) [30]. The authors reported that the stability is accompanied by
the coincidence of three vibrational modes at Γ direction, which is also true in the current study.

Mechanical and elastic properties

Table 2 summarizes the calculated elastic constants and of mechanical properties of the studied perovskites. In
this work, the Born–Huang mechanical stability criteria [67] were used to evaluate the mechanical stability of the
perovskites. Based on the calculated data presented in table 2, it can be inferred that InSnCl3, InSnBr3, and
InSnI3 perovskites are mechanically stable because their elastic constants and the bulk moduli satisfy the Born–
Huang criteria: C11 > 0, C44 > 0, (C11−C12) > 0, (C11 + 2C12) > 0, and C12 < B < C11. The mechanical stability

4
Mater. Res. Express 10 (2023) 095507 R K Pingak et al

Table 2. The elastic and mechanical properties of the cubic InSnX3 (X = Cl, Br, I)
perovskites. The results for InSnCl3 are also compared with those reported in [41].

Perovskites

InSnCl3
Parameters InSnBr3 InSnI3
This work Others [41]

Elastic Const. C11 (GPa) 51.207 49.296 45.583 38.473

Elastic Const. C12 (GPa) 8.521 8.189 6.637 4.223
Elastic Const. C44 (GPa) 3.112 3.899 2.671 2.495
Bulk modulus B (GPa) 22.749 28.56 19.619 15.640
Shear modulus G (GPa) 7.566 7.064 6.735 6.069
Pugh Ratio B /G 3.007 4.04 2.913 2.577
Young modulus E(GPa) 20.175 19.58 17.870 15.890
Poisson Ratio J 0.333 0.56 0.327 0.309
Cauchy Pressure (C11-C12) 42.686 41.107 38.946 34.250
Debye Temperature qD (K) 140.418 — 113.689 98.099

of InSnCl3 perovskite was previously predicted by Khan et al [41], where the elastic constants of the compound
were found to be in good agreement with results presented in the current study (table 2).
The ductility or brittleness of materials, including perovskites, is an important property for their
applications in devices. This behaviour can be determined from the Poisson ratio of the materials, with a value
greater than 0.26 indicating ductility while a value lower than 0.26 suggesting the brittleness [68]. In the present
study, all studied perovskites exhibit the Poisson ratio values greater than 0.26, indicating their ductile nature.
Another value, Pugh’s ratio, can also be used to evaluate their ductile or brittle behaviour, with a value larger
than 1.75 representing ductility and vice versa [69]. As seen from table 2, the Pugh’s ratio values of InSnCl3,
InSnBr3, and InSnI3 perovskites are 3.007, 2.913, and 2.577, respectively, further confirming their ductile
behaviour. This property can be further confirmed by the Cauchy pressure values of the materials, where
positive Cauchy pressure represents ductile behaviour while negative values indicate brittleness [70]. It is
obvious from table 2 that all the three materials possess positive Cauchy pressure values, further supporting their
likelihood of exhibiting ductile behaviour. This significant finding strongly suggests that these materials can be
effectively deposited as high quality thin films for a wide range of applications including optoelectronic and solar
cells [4, 71].
Among the studied perovskites, InSnCl3 perovskite exhibits the largest bulk modulus (22.749 GPa) and
shear modulus (7.566 GPa), indicating its supperior resistance to applied pressure and shear forces. However,
these mechanical properties slightly decrease when Cl is substituted by Br and I. The reduction in the bulk
modulus of the compounds for the anion replacement is closely related to the increase in the lattice parameters
of the compounds (table 1). As for the Young modulus, which characterizes the stiffness of materials, InSnCl3 is
also predicted to be the stiffest material in the present study. The calculated elastic and mechanical properties of
InSnCl3 using the GGA-PBE in the present work are in reasonable agreement with those obtained using GGA
+U in a previous study [41], implying the reliability of the results of the present study. Consequently, it is
anticipated that the corresponding results for the other two isoelectronic compounds, InSnBr3 and InSnI3, are
also accurate.

Electronic properties
The energy band diagrams and the total density of states of the studied perovskites have been calculated and the
results are plotted and shown in figures 4(a)–(c) for InSnCl3, InSnBr3, and InSnI3, respectively. The numerical
values of the band gap energies of the perovskites are presented in table 3.
As can be seen from table 3, the energy gaps of InSnCl3 perovskite reported in this study are in excellent
agreement with those reported previously in [41], providing validation to the findings. The energy gaps for
InSnBr3 and InSnI3 are presented and discussed for the first time in the present work. It is found that InSnCl3
possesses an indirect band gap of 0.59 eV (R→X). Interestingly, when Cl is replaced by Br and I, the energy gap
decreases and becomes direct, i.e. 0.44 eV (R→R) and 0.24 eV (R→R) for InSnBr3 and InSnI3 perovskites,
respectively. This is also confirmed by the results of our calculation using the HSE06 functional, with band gap
energies of the compounds found to be 2.35 eV, 2.13 eV, and 2.01 eV, respectively. This phenomenon is clearly
demonstrated in figures 4(a)–(c). Due to their direct and narrow band behaviour, InSnBr3 and InSnI3 are more
favourable for photovoltaic applications compared to InSnCl3 perovskite.
Overall, perovskite materials with a direct bandgap exhibit faster charge carrier recombination and better
radiative efficiency compared to those with indirect bandgap [72]. Wang et al [72] demonstrated that

5
Mater. Res. Express 10 (2023) 095507 R K Pingak et al

Figure 4. The Energy band diagram and total density of states (DOS) of the cubic InSnCl3 (a), InSnBr3 (b), and InSnI3 (c) perovskites

Table 3. The energy gaps (eV) of cubic InSnX3 (X = Cl, Br, I) perovskites.

Perovskites (R→X) (R→R) (Γ→Γ) (R→Γ) M→M Γ→X X→X

InSnCl3
This work 0.59 0.83 5.73 2.08 2.20 4.24 2.87
Others [41] — 0.87 5.48 2.07 2.21 4.24 2.84
InSnBr3
This work 0.49 0.44 5.04 1.88 1.97 3.66 2.59
Others — — — — — — —
InSnI3
This work 0.62 0.24 4.20 1.74 1.44 3.08 2.31
Others — — — — — — —

methylammonium lead iodide, which originally exhibited an indirect bandgap, can be transformed into a
material with a more direct bandgap by applying external hydrostatic pressure. This transformation further
enhances the material’s efficiency for the application in optoelectronic devices. Inducing indirect-to-direct
bandgap transition in perovskites can also be done using various approaches such as mechanical strains [73],
order to disorder transformation [74], and mixing cations [75]. Furthermore, Wu and co-workers [76] have
recently reported a thermally induced indirect-to-direct bandgap transition which is associated with defect
formation in CsPb2Br5 perovskite. They observed a significant change in the optical properties of the perovskite
as a result of this indirect-direct transition.
The partial Density of States (PDOS) of the perovskites were also computed and the results are displayed in
figure 5. Overall, the three compounds have similar general features, as expected. Near the top of the valence
bands, the 5 s orbital of the Sn atom was more dominant than the other orbitals while near the bottom of the
conduction band, In-5p state was the most dominant state, followed by the Sn-5p state and finally by the halide
orbitals.

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Mater. Res. Express 10 (2023) 095507 R K Pingak et al

Figure 5. The partial density of states (PDOS) of the cubic InSnCl3 (a), InSnBr3 (b), and InSnI3 (c) perovskites.

The (100) and (110) electron density of the materials are visualized in figures 6(a)–(c) for the respective
compounds. It is apparent from the figures that electronic distribution around In and X (X = Cl, Br, I) are almost
spherical, strongly implying that In-X bonds are mostly ionic. Conversely, there is a noticeable distortion in the
electron distribution between Sn and X atoms, which suggests the presence of a covalent bond between Sn and X
atoms. These bonding characters have also been reported in a wide range of perovskite materials [54].
The covalent bonding character between Sn-X atoms (right part of figure 6) is believed to make considerable
contribution to the narrow band gap energies of the compounds. This is in contrast to ionic crystals such as
BaLiX3 (X = F, Cl, Br, I) which have relatively wider electronic band gaps [58]. Figures 6(a)–(c) (right) also
illustrate that the covalent character of the Sn-X bonds is quite strong as seen by some accumulation of electrons
between Sn and X atoms and by nearly elliptical shapes of electronic distribution between them. This can also be
confirmed by using equation (2) [58, 77].

%IC = [1 - e -0.25(X1- X2 ) ] ´ 100

2
(2)

Here, IC stands for the ionic character while X1 and X2 are the electronegativity of atom 1 and atom 2,
respectively. Using this equation, the ionic character percentages of Sn-Cl, Sn-Br, and Sn-I are 22.89%, 18.94%,
and 12.63%, respectively. This clearly demonstrates the decrease in the ionic character bond when Cl is
substituted with Br and I, which also indicates an increase in the covalent character for the anion replacement.
This is also partly due to the increase in the lattice parameters of the compounds, i.e., the increase in the bond
length, making the valence electrons become less bound to their parent atoms in the compounds. As a result, less
energy will be required to facilitate the free movement of these electrons as conduction electrons within the
compounds. This leads to a decrease in the band gap energy of the compounds [58].

7
Mater. Res. Express 10 (2023) 095507 R K Pingak et al

Figure 6. The (100) Electron density (left) and (110) electron density (right) of InSnCl3 (a), InSnBr3 (b), and InSnI3 (c) perovskites.

Optical properties
In this section, the computed optical properties of the InSnX3 (X = Cl, Br, I) perovskites within photon energy
range [0,15] eV are presented and discussed.
The optical properties have already been calculated using the dielectric function [22, 58, 78, 79].

e (w ) = e1 (w ) + e2 (w ) (3)

Where ε1(ω) and ε2(ω) are the real and imaginary parts of the dielectric function. ε1(ω) reflects the degree of
polarization of these materials under the external electric field, while the ε2(ω) shows the ability of these materials
to absorb the light. These tensors can be calculated using the following equations

2 ¥ e2 (w ¢) w ¢
e1 (w ) = 1 +
p
P ò0 w ¢2 - w 2
dw (4)

8
Mater. Res. Express 10 (2023) 095507 R K Pingak et al

Figure 7. The calculated e1 (w ) (a), e2 (w ) (b), R(w ) (c), and n(w ) (d) of the cubic InSnX3 (X = Cl, Br, I) perovskites.

e 2h¢
e2 (w ) = å
pm 2w 2 V , C ò |MV ,C (K )|2 d [wC, V (K ) - w ] d 3K (5)
BZ

Based on the dielectric constants e1 (w ) and e2 (w ), the optical parameters including the refractive index n (w ), the
reflectivity R (w ) and the absorption coefficient a (w ) were then calculated using the following equations:
1
⎡ e (w ) e12 (w ) + e 22 (w ) ⎤2
h (w ) = ⎢ 1 + ⎥ (6)
2 2
⎣ ⎦
[n - 1]2 + k 2
R (w ) = (7)
[n + 1]2 + k 2
2w
a (w ) = k (w ) (8)
C
Figures 7(a)–(d) show the computed values of the real part of the dielectric function e1 (w ), the imaginary
part of dielectric function e2 (w ), the reflectivity R (w ), and the refractive index n (w ), of the InSnX3 (X = Cl, Br, I)
perovskites for photon energy between 0 and 15 eV. As discussed in the electronic properties section, the optical
properties of the compounds experience reasonable changes due to replacement of the halide anions.
In figure 7(a), it is evident that the static dielectric constant e1 (0) rises as the Cl anion is substituted by Br and
I anions, with e1 (0) values for InSnCl3, InSnBr3, and InSnI3 being 5.03, 5.91, and 7.25, respectively. This
observed trend aligns well with the Penn’s model [80], which suggests that the static dielectric functions are
inversely proportional to the electronic band gap energy of the compounds. Moreover, it is generally true that
materials with larger static dielectric constants tend to exhibit better optoelectronic properties [81, 82]. Based on
these values, it can be inferred that InSnI3 is expected to exhibit the highest optoelectronic performance,
followed by InSnBr3, and InSnCl3.
Figure 7(b) depicts the computed imaginary part of the dielectric function e2 (w ) for the energy interval
[0,15] eV, which represents the absorption behaviour of InSnX3 (X = Cl, Br, I) perovskites. As expected, the
absorption threshold of the materials is in excellent agreement with their computed electronic band gap
energies. InSnI3 exhibits the smallest light absorption threshold, followed by InSnBr3 and InSnCl3, which is
consistent with previous findings that InSnI3 has the smallest electronic bandgap, followed by InSnBr3 and
InSnCl3 perovskites. It can also be seen from the figure that InSnI3 shows the strongest absorption in visible and
lower ultraviolet regions, making it more promising as absorbers for solar cells compared to its counterparts.
The highest peaks of e2 (w ) for InSnI3, InSnBr3, and InSnCl3 are 9.47 at 2.86 eV, 7.49 at 4.18 eV, 6.90 at 4.84 eV,
for the respective materials.

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Mater. Res. Express 10 (2023) 095507 R K Pingak et al

Figure 8. Absorption coefficient a (w ) of cubic InSnX3 (X = Cl, Br, I).

The reflectivity R(w ) of the compounds is shown in figure 7(c), where all materials have relatively low
reflectivity for the entire energy range considered. The maximum reflectivity values for the compounds are
approximately 35%, with the exact values predicted to be 34.71% at 5.72 eV for InSnCl3, 35.01% at 4.84 eV for
InSnBr3, 35.38% at 2.86 eV for InSnI3. These relatively low reflectivity values imply minimal light loss during the
light absorption, highlighting the materials’ effectiveness as absorbers. The refractive index n(w ) of the
perovskites has also been computed and plotted in figure 7(d). n(ω) gradually decreases, suggesting that the
interaction of incident photons with the material is diminished. The computed static refractive index values n (0)
for InSnCl3, InSnBr3, and InSnI3 are 2.24, 2.43, and 2.69, respectively.
The absorption coefficient a (w ) is a significant optical property used to assess the performance of materials
in optoelectronic applications. Figure 8 presents the calculated optical properties of the studied materials. The
figure demonstrates that InSnI3 is predicted to possess stronger light absorption compared to InSnBr3 and
InSnCl3 in the energy range suitable for solar cell applications (from 0 eV to 4 eV), which is consistent with the
previous discussions related to the computed imaginary part of the dielectric functions (figure 7(b)). Overall, the
three perovskites possess strong absorption behaviour throughout the entire energy range, with absorption
coefficients on the order of 105 cm−1.

Thermoelectric properties
In addition to the mechanical and optoelectronic properties of the perovskites, it is crucial to examine their
thermoelectric properties to assess their potential applications as thermoelectric materials. Here, the
thermoelectric properties of InSnX3 (X = Cl, Br, I) perovskites were investigated for the first time. These
properties encompass the Seebeck coefficient S (figure 9(a)), the thermal conductivity per relaxation time (κe/г)
(figure 9(b)), the electrical conductivity per relaxation time (σ/г) (figure 9(c)), and the figure of merit (ZT)
(figure 9(d)). The investigation was carried out within the temperature range of [50, 800] K to capture the
thermoelectric properties across a wide range of temperature spectrum.
Figure 9(a) shows that the temperature dependence of the Seebeck coefficients for the three perovskites,
revealing an increase in the values with increasing temperature. Notably, the Seebeck coefficients of InSnBr3 are
slightly higher compared to those of InSnCl3 and InSnI3. The highest values of the Seebeck coefficient were
found to be at 800 K for the perovskites: 152 μV/K for InSnBr3, 150 μV/K for InSnCl3, and 141 μV/K for InSnI3
perovskites. It is worth mentioning that the positive values of Seebeck coefficients indicate the likelihood of the
materials being p-type semiconductors.
In terms of the electronic contribution to the thermal conductivity (κe/г) displayed in figure 9(b), the
perovskites exhibit a very similar pattern: their electronic thermal conductivity increases with temperature. The
materials demonstrate high thermal conductivity in the order of 1013 Wm−1K−1s−1, with maximum values of
0.77 ´ 1013 Wm−1K−1s−1 for InSnCl3, 0.8 ´ 1013 Wm−1K−1s−1 for InSnBr3 and 0.77 ´ 1013 Wm−1K−1s−1 for
InSnI3. These high thermal conductivity values are consistent with the predicted values for various perovskites
such as CsGeX3 [18], Cs2InAgX6 (X = Cl, Br, I) [83], AGeF3 (A = K,Rb,Fr) [15], and CsRbTeX6 (X = I, Br and
Cl) [57].
In figure 9(c), it is evident that the materials have high electrical conductivity and the electrical conductivity
of all perovskites increases with increasing temperature. As anticipated, this trend resembles the general pattern
observed for the electronic thermal conductivity (figure 9(b)). The electrical conductivity remains relatively
constant within the temperature range of 50 K to 200 K, followed by a slight increase up to the room temperature
(300 K). Subsequently, there is a dramatic and continuous increase until it reaches its maximum values at 800 K.

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Mater. Res. Express 10 (2023) 095507 R K Pingak et al

Figure 9. The Seebeck coefficient S (a), κe/г (b), σ/г (c), and ZT of cubic InSnX3 (X = Cl, Br, I) perovskites.

As seen from figure 9(c), InSnI3 is projected to have the highest electrical conductivity across the entire
temperature range, followed by InSnBr3 and InSnCl3 perovskites.
The figure of merit ZT is an important property of materials used to evaluate their thermoelectric
performance [84], with higher ZT values represent better thermoelectric properties [85]. From figure 9(d), it is
obvious that the ZT values increase as a function of temperature and therefore it can also be inferred that the
materials are expected to have better thermoelectric properties at higher temperature. InSnBr3 demonstrates the
highest ZT values, which is followed by InSnCl3 and InSnI3 compounds. At 800 K, the ZT values for the
respective compounds are 0.54, 0.51, and 0.49.

Conclusion

The structural, mechanical, optoelectronic, and thermoelectric properties of lead-free perovskites InSnX3
(X = Cl, Br, I) have been explored through a first-principles calculation based on DFT. The results revealed that
the materials are chemically, mechanically and thermodynamically stable as well as ductile in nature. Notably,
the perovskite materials possess narrow bandgaps and a transition from indirect to direct bandgap was observed
when Cl is replaced by Br and I. Moreover, the perovskites exhibit outstanding optical properties, making them
suitable for solar cell applications. Finally, the study on their thermoelectric properties indicated that the
materials have high electrical conductivity and reasonable figure of merit.

Acknowledgments

The authors acknowledge funding from the Ministry of Education, Culture, Research and Technology of
Indonesia through Penelitian Kompetitif Nasional - Penelitian Fundamental - Reguler 2023 with the main
contract number: 147/E5/[Link]/2023 and the institution contract number: 406/UN15.22/SP2H/LT/
2023. The authors also thank Naldo Alfa Sandi Malelak and Sem Peli Dolu for technical assistance during the
research.

Data availability statement

The data that support the findings of this study are available upon reasonable request from the authors.

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Mater. Res. Express 10 (2023) 095507 R K Pingak et al

Conflict of interest

Authors do not have conflict of interest.

ORCID iDs

Redi Kristian Pingak [Link]

Amine Harbi [Link]
Meksianis Zadrak Ndii [Link]

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