Journal of Solid State Chemistry 322 (2023) 124003

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Journal of Solid State Chemistry

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Study of mechanical, optical and transport aspirants of double perovskites

Cs2XInI6 (X ¼ Li, Na) for solar cells and clean energy applications
Tariq M. Al-Daraghmeh a, Omar Zayed a, Taharh Zelai b, Sadaf Saba c, Ghulam M. Mustafa d, *,
Othman Hakami e, Hind Albalawi f, **, S. Bouzgarrou g, h, Z. Mahmoud i, Q. Mahmood j, k
a
Basic Sciences Department, King Abdullah II School of Engineering, Princess Sumaya University for Technology, [Link] 1438, Al-Jubaiha, 11941, Amman, Jordan
b
Department of Physics, Faculty of Science, Jazan University, Jazan, Saudi Arabia
c
Computational Materials Modeling Laboratory, Department of Physics, Government College University, Faisalabad, 38040, Pakistan
d
Department of Physics, Division of Science & Technology, University of Education Lahore, Pakistan
e
Department of Chemistry, Faculty of Science, Jazan University, Jazan, Saudi Arabia
f
Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University (PNU), P.O. Box 84428, Riyadh, 11671, Saudi Arabia
g
Department of Physics, College of Science, Qassim University, P. O. 64, Buraidah, Saudi Arabia
h
Laboratoire de Micro
electronique et Instrumentation (UR 03/13-04), Facult
e des Sciences de Monastir, Avenue de l'Environnement, 5000, Monastir, Tunisia
i
Departement of Physics, College of Sciences, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia
j
Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam, 31441, Saudi Arabia
k
Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam, 31441, Saudi Arabia

A B S T R A C T

The double perovskites (DPs) are extensively explored materials owing to their potential for optoelectronic and thermoelectric devices. In current report, the density
functional theory-based Wien2k code is utilized to check the electrical, mechanical, optical, and thermoelectric characteristics of Cs2XInI6 (X ¼ Li, Na). The calculation
of enthalpy of formation yields information about the thermodynamic stability, while computing the tolerance factor yields information about the structural durability.
Elastic constant dependent, moduli of elasticity have been computed which confirm the ductile nature of Cs2LiInI6 and brittle nature of Cs2NaInI6. Utilizing modified
Beck and Johnson potential (TB-mBJ) to measure the band structures and optical characteristics reveals the bandgaps of 1.23, and 1.64 eV for Li and Na-based DPs,
respectively. Additionally, the optical behavior is elaborated by computing refractive index, dielectric constant and reflectivity. The broad absorption bands in visible
range increases their potential for solar cells. BoltzTrap code is utilized to compute temperature-dependent transport parameters. The capability of these DPs for
thermoelectric applications is determined by figure of merit in the range of 200–800 K.

1. Introduction efficiency [6]. They have a remarkable capacity for absorbing visible
energy, which suggests potential solar cell uses [7–10]. In the optoelec-
Coal, gas, and other nonrenewable energy sources are rapidly running tronic field, these materials have been used since 2009, when their
out and are predicted to be depleted by the end of 2050 [1]. Researchers conversion efficiency was 3.8% [11], it has since miraculously improved
are exploring new ways to innovate technologies for obtaining energy to more than 25.2% [12]. However, several challenges prevent extensive
from renewable sources to meet the rising need and scarcity of energy in commercialization of these compositions including the toxicity of
the modern era [2–5]. In this perspective, waste heat and sunlight are lead-based perovskites and their low stability [13]. The influence of
regarded as capable substitutes for conventional energy sources like fossil moisture on the efficiency of perovskite solar cells has also been studied
fuels. Solar cell technology distinguishes out from other existing [14,15]. Therefore the photovoltaic industry is looking for a potential
renewable energy sources due to its low production costs and great ef- lead-free substitute that should be non-toxic, highly stable, and efficient.
ficiency. Any material's ability to convert energy is analyzed during solar In this regard, lead-free double perovskites with high compositional
cell manufacturing, so this aspect is significant for solar cell technology. range, stable and suitable bandgap is emerging as a new candidate for the
However, designing an effective, functional, and economical solar cell, photovoltaic industry [16,17].
demands ongoing scientific research. In the development of the photo- The formula for double perovskite is generally written as A2BʹBʺX6,
voltaic industry, lead-based perovskite solar cells reveal the highest where A is a bigger-sized cation that typically comes from an alkali metal

* Corresponding author.
** Corresponding author.
E-mail addresses: gmmustafa25@[Link] (G.M. Mustafa), HMALbalawi@[Link] (H. Albalawi).

[Link]
Received 19 January 2023; Received in revised form 15 March 2023; Accepted 22 March 2023
Available online 23 March 2023
0022-4596/© 2023 Published by Elsevier Inc.
T.M. Al-Daraghmeh et al. Journal of Solid State Chemistry 322 (2023) 124003

group, such as Cs, Rb, whereas X is a halide ion and Bʹ and Bʺ are
monovalent (Bʹ ¼ silver, copper, sodium), trivalent (Bʺ ¼ indium, bis-
muth) cations, and [18]. There have been several experimental and
theoretical investigations to determine if cation order and vacancy order
double perovskites (DPs) are suitable for optoelectronic and photovoltaic
industries [19]. For example, Slavery et al. fabricated Cs2AgBiBr6 double
perovskite and investigated its optoelectronic characteristics, suggesting
that both hybrid and inorganic configurations have interesting prospects
for photovoltaic and optoelectronic uses and must be investigated further
[20]. Although this formulation has an appropriate bandgap value with
indirect bandgap character. Additionally, Volonakis et al. conducted
experimental and theoretical research on Cs2InAgCl6 double perovskite
and reported a direct bandgap of 3.3 eV. They suggested that the bandgap Fig. 1. Unit cell of Cs2XInI6 (X ¼ Li, Na) double perovskites ball stick model
of such a composition can also be modified by combining the halides (left) and polyhedral model (right) [Cs balls (Brown color), Li/Na balls (Green
[21]. According to Kangsabaniket et al. who conducted an inductive color), In balls (Red color), I balls (Blue color)].
investigation, double perovskites are replacing simple perovskites
because of their greater stability and superior energy conversion effi-
ciency [22]. A comprehensive study was conducted by Chakra-borty the investigation of optoelectronic and thermoelectric properties of
et al. about how to twice the stability and scalability of perovskites to Cs2XInI6 (X ¼ Li, Na) will be a healthy addition in the existing body of
expand their utility in solar cell and photovoltaic applications [23]. Geisz knowledge regarding DPs and will inspire experimental and theoretical
et al. established a new record by obtaining the efficiency of the solar cell researchers to explore the potential DPs for viable light applications in
at about 47.1%. This efficiency rate is 11.1% higher than the thin-film photovoltaic and thermoelectric technology.
solar cell value that has previously been reported [24].
This literature overview showed that double perovskite halides have 2. Computational method
substantial thermal and mechanical stability, however, their wide, indi-
rect bandgap prevents them from being used in photovoltaic devices By using the full potential linearized augmented plane wave method
[25]. The wide band gap DPs Cs2NaInCl6 nanocrystals doped with Tb3þ (FP-LAPW) integrated into the WIEN2k code, structural, thermoelectric,
emits intense beans of visible and extensively used for light emitting and optoelectronic characteristics of Cs2XInI6 (X ¼ Li, Na) were calcu-
diods. Chen et al., also explored Cs2NaInCl6 with doping of Mn2þ ions to lated [47,48]. The Pardew Burke Ernzerhof Generalized Gradient
control the photoluminese propertis [26,27]. Furthermore, Zhou et al., Approximation (PBE-GGA) is a correlation and exchange perspective
also worked in this direction by doping of Sb3þ/Bi3þ in Cs2NaInCl6 for employed in this investigation because it provides extremely accurate
solid state lightning. Through photoluminese and DFT appraoch, the 77% estimates of all ground state parameters except bandgap, which is un-
quantum yield of yellow and blue emission had been noticed which in- derstated [49]. The updated TB-mBJ was incorporated to address this
crease their potential for solar cell industry [28]. Shuai et al., elaborated underestimate. The TB-mBJ is most versatile potential for precise
the optical and electronic characteristics of Cs2Na(Sb/Bi)X6 (X ¼ halo- calculation of electronic properties and band gaps of semiconductor
gens) for energy harvesting applications [29,30]. The light of above materials. The Accuracy of hybrid functional (HSE06) and TB-mBJ are
discussion, it is essential to use a trustworthy DFT methodology to equivalent which were already solved in the literature. The advantage of
calculate the Boltzmann transport properties and complex dielectric TB-mBJ is that it has less computational time and easy to operate,
feature of Cs2LiInI6 and Cs2NaInI6 which will support the practical uses of therefore, the results are analyzed through TB-mBJ. The semiconductor
these DPs. The drawbacks of halides and advantages of oxides materials material's band gap is precisely calculated using the TB-mBJ [50]. Using
have been illustrated in detail in the revised manuscript where it revealed the following equation, the potential was determined;
quite stable response temperature, oxygen, electromagnetic radiation pffiffiffi pffiffiffiffiffiffiffiffiffiffiffiffi
and oxide compounds [31–36]. The studied compounds are double pe- 1 5 2tσ ðrÞ
σ ðrÞ ¼ c Vx;σ ðrÞ þ ð3c  2Þ
Vx;mBJ BR
(1)
rovskites halides which do not have oxygen. However, in practical real- π 12 ρσ ðrÞ
ization of these materials the vacuum is necessary because the open
Here c, ρσ , and tσ ðrÞ represents charge convergence factor, the density of
sintering will carry the oxygen [37,38]. The atomic positions of Liþ and
states, and kinetic energy respectively. The following expression was
Na þ doping cations in the initial Cs2XInI6 unit cell have been discussed
used to calculate the charge convergence value;
in detail. Using the Rietveld method, the confirmation of atomic positions
can be done by X-ray or neutron diffraction spectra [39–42].  Z 1=2
1 jrρðrÞj
The literature on the studied DPs Cs2LiInI6, and Cs2NaInI6 is very c¼α þ β d3 ðrÞ (2)
VCell ρðrÞ
limited, however, the related compounds of these DPs family are studied
by different researchers. The structural, optical, and mechanical param- Here, the values of α and β are random constants that are modified by
eters of Cs2LiInBr6 has been calculated. The elastic constants C11 ¼ 25, WEIN2k. In this calculation, the order of k-mesh was developed as 10 
C12 ¼ 11, C44 ¼ 10 confirmed the mechanical stability with Poisson's 10  10 where thousand k-points were used and the highest values of
ratio of 0.26 which assured their ductile nature [43,44]. Furthermore, in angular momentum (Lmax) were modified to 7 so the mulplication of RMT
their study, Manzoor et al., observed the bangap values of .90 and 1.66  Kmax will become 8, here RMT and Kmax are the radius of the muffin-tin
eV with figure of merits 0.43, and 0.50 for Rb2LiTlX6 (X ¼ Cl or Br) [45]. sphere and cut off wave vectors, respectively. Additionally, a limit of 12
Iqbal et al., reported narrow band gaps 1.05, 0.65, and 0.25 eV of was specified for the maximum Fourier transformation vector [51]. In the
Rb2AlInX6 (X ¼ Cl, Br, I) and ZT values ranging from 0.75 to 0.77 [46]. As self-consistent field (SCF), 0.00001 Ry was chosen as the minimal charge
far as we know, the electrical, thermoelectric, and optical characteristics convergence condition. The Birch Murnaghan (BM) relation was
of the Cs2XInI6 (X ¼ Li, Na) have not yet been investigated thoroughly. employed to optimize energy volume. Transport properties including
For this, we have used the DFT approach to analyze electronic and optical thermal and electrical conductivities, Seebeck coefficient, power factor,
characteristics by Tran-Balaha modified Becke-Jhonson potential func- and figure of merit were measured using the Boltz-Trap code [52]. The
tional (TB-mBJ). In addition, BoltzTrap code was used to comprehend the ShengBTE code has been utilized to compute lattice thermal conductivity
transport behavior of these compositions. We expect that the finding of [53].

2
T.M. Al-Daraghmeh et al. Journal of Solid State Chemistry 322 (2023) 124003

Table 1 calculate formation energy.

The computed factors of Cs2XInI6 (X ¼ Li, Na).
Hf ¼ EðCsa Xb Inc Id Þ  ðaECs þ bEX þcEIn þdEI Þ (3)
Parameters Cs2LiInI6 Cs2NaInI6

Lattice constant ao (Å) 12.02 12.19 Where, EðCsa Xb Inc Id Þ , ECs , EX , EIn , and EI are energies of Cs2XInI6, Cs, X, In,
enthalpy of formation ΔH (eV) 0.97 1.06
and I atoms, correspondingly. In above equation, the coefficeints (a, b, c,
Bulk modulus B (Gpa) 16.71 14.30
Tolerance factor tG 0.92 0.90 and d) represent no. of elements. As seen in Table 1, the difference in
Bandgap Eg 1.23 1.64 energy is also calculated as formation energy (Hf) [56]. The values of Hf
Zero energy value ε1(0) 3.81 3.55 for the compositions Cs2LiInI6 and Cs2NaInI6 were reported to drop from
Static refractive index n(0) 1.95 1.88 0.97 to 1.06, respectively. All of these compositions' structural
Zero energy value R (0) 0.104 0.094
integrity was validated by the endothermic phase disintegration, which is
expressed by the negative values of Hf. A significant component that
determines the perovskite's structural stability is the Goldsmith tolerance
factor (tF). The value of tG for stable structures must be between 0.81 and
1.11 [57]. For the current report, the value of tG was 0.92 for Cs2LiInI6
and 0.90 for Cs2NaInI6 as given in Table 1.
The phonons spectrum has been obtained though Phonopy code
which based on density functional theory perturbation (DFTP) as pre-
sented in Fig. 2 (a, b). The unit cells of Cs2XInI6 (X ¼ Li, Na) includes of
30 modes but for simple band structures, we have only considered here
15 modes. From these modes 3 acoustic and 12 are optical modes. The
optical modes usually have positive frequencies, but the vibration of
lattice phonons disturb the acoustic modes to negative frequencies due to
which materials becomes unstable. In present case, at Γ symmetry point 3
acoustic phonons modes cancel each other which confirm the dynamical
stability of studied structure [58].

3.2. Mechanical characteristics

The mechanical parameters for Cs2XInI6 (X ¼ Li, Na) as shown in

Table 2. The mechanical response of cubic systems can be determined by
calculating the elastic constants C11, C12, and C44. The relation C11  C12
> 0, C44 > 0, C11 þ 2C12 > 0, and C12 ˂ Bo ˂ C11 also determine the
mechanical stability and named as Born stability criteria [59].
If we proceed from Li to Na, the material lost the capacity to tolerate
more changes and becomes less stable because the value of the lattice
constant rises and leads to a reduction in the modulus of elasticity's value.
Before employing a material to fabricate a device, a deterministic
approach is required to determine whether it is brittle or ductile and it is
done by calculating the Poisson (ν) and Pugh's ratio (B/G). Any material
is tagged as ductile B/G > 1.75 and ν > 0.26 otherwise brittle [60]. The
Li-based composition has a B/G value of 2.17, but the value for Na-based
composition is 1.63, proving that the Li-based composition is ductile
whereas the Na-based composition is brittle. The value of A ¼ 1 dem-
Fig. 2. (a, b) Phonons band structures of (a) Cs2LiInI6, and (b) Cs2NaInI6. onstrates isotropic behavior, whereas its deviance illustrates its aniso-
tropic nature. According to calculated values listed in Table 2, the Li
3. Discussion of results comprising double perovskite seems to be more isotropic than Na
comprising double perovskite. Additionally, using the relationships
3.1. Structural characteristics
Table 2
The unit cell of Cs2XInI6 (X ¼ Li, Na) compositions which is a FCC The elastic and thermodynamic parameters of Cs2XInI6 (X ¼ Li, Na).
crystal structure having space group Fm-3m is illustrated in Fig. 1 [54].
Parameters Cs2LiInI6 Cs2NaInI6
The position of Cs, X, In, and I atoms inside this unit cell is (0.25, 0.25,
Elastic constant C11 (GPa) 21.79 34.25
0.25), (x, 0, 0), (0, 0, 0), and (0.5, 0.5, 0.5), respectively [55]. The Cs, X,
Elastic constant C12 (GPa) 9.24 8.50
In, and I atoms are represented in this unit cell by yellow, green, red, and Elastic constant C44 (GPa) 6.09 9.04
blue-colored atoms, respectively. To investigate the ground state struc- Bulk modulus B (GPa) 13.42 17.0
tural features of composition under analysis, the PBE-GGA approxima- Shear modulus G (GPa) 6.16 10.42
tion was used. Young modulus E (GPa) 16.0 25.97
Pugh's ratio B/G 2.17 1.63
Table 1 lists computed lattice parameters ao (Å) and bulk modulus Bo
Poisson ratio ν 0.30 0.24
(GPa) for Cs2LiInI6 and Cs2NaInI6. It is clear that when Li is changed with Anisotropy A 0.97 0.70
Na, the values of ao (Å) raised from 12.02 to 12.19 Å, which is because of Longitudinal sound velocity Vℓ (Km/s) 2.2 2.69
increasing ionic radii from 0.76 Å (Li) to 1.02 Å (Na). By replacing Li for Transverse sound velocity Vt (Km/s) 1.18 1.56
Na, the bulk modulus Bₒ reduces from 16.71 to 14.30 GPa due to the rise Average sound velocity Vm (Km/s) 1.32 1.73
Debye temperature ϴD (K) 112 144
in the interatomic distance caused by the rise in cationic size, which Melting temperature Tm (K) 682 755
produces solids less dense. For a more thorough investigation of ther- Hardness Ha (GPa) 0.81 1.76
modynamic stability, the chemical equation given below was used to Lattice thermal conductivity Kmin (W/mK) 0.082 0.101

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T.M. Al-Daraghmeh et al. Journal of Solid State Chemistry 322 (2023) 124003

The calculated Tm values assured that the examined double perov-

skites can be manufactured at RT. The investigation demonstrates that Tm
is higher for Cs2NaInI6 than Cs2LiInI6. This indicates that Na-based
double perovskites have stronger bonds than Li-based double perov-
skites because Na ions have larger ion sizes. Moreover, the given formula
is used to determine the hardness of investigated double perovskites.

Hv ¼ 0.92(G/B) 1.137 G 0.708 (6)

The modifications in compound formation and associated directional

characteristics that Marathe et al., 2016 [63] observed for cubic struc-
tures are avoided by the Hv. Since Cs2NaInI6 has a greater shear modulus
and stronger bonding, so it is harder than Cs2LiInI6, according to values
of Hv presented in Table 2. The expression of Cahill criteria is used to
extract the lowest lattice conductivity of the analyzed double perovskites
to understand lattice dynamics [64,65].
Fig. 3. (a, b): Band structure of (a) Cs2LiInI6 and (b) Cs2NaInI6 double
k 2
perovskites. kmin ¼ ðnb Þ3 ðvl þ 2vt Þ (7)
2:48
provided elsewhere [61], the Navier equation is examined to determine The results of kmin are shown in Table 2 which shows extremely fewer
the average transverse and longitudinal components of sound velocity values for the examined double perovskites and are in accord with lattice
vm. The Debye temperature is dependent on vm and is calculated using the thermal conductivity calculated using ShengBTE code. These double
relation; perovskites are therefore remarkable for applications involving renew-
able energy because of their lower lattice thermal conductivity, light
 1=3
h 3nNA ρ energy absorption in the visible range, and greater ZT.
θD ¼ vm (4)
kB 4π M
Here, constants with distinct values are ρ, M, and NA. The estimated 3.3. Electronic characteristics
θD is higher for Cs2NaInI6 than Cs2LiInI6, demonstrating that Na ions
double perovskites have a higher lattice vibration sustainability than that The band gap values, carrier mobilities, and carrier concentrations
of Li ions double perovskites [62]. The elastic constants for directions C11 can be used to classify the materials like metals, semiconductors, and
have also been utilized to determine the melting temperature of inves- insulators. In order to determine whether the materials under examina-
tigated double perovskites using the given expression; tion are metallic or semiconductors, their electronic properties, particu-
Tm ¼ 553 þ 5.91C11/GPa (5) larly band structure are evaluated which leads to their specification for
numerous applications [66]. The band structure for these two

Fig. 4. (a–d): (a) Real part of dielectric constant, (b) refractive index, (c) imaginary part of dielectric constant and (d) absorption coefficient of Cs2XInI6 (X ¼ Li, Na)
double perovskites.

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T.M. Al-Daraghmeh et al. Journal of Solid State Chemistry 322 (2023) 124003

(a). As energy surpassed resonance value, the value of Ɛ1 (ω) gradually

decreased until it reached its lowest value. By Penn's model Ɛ (0)  1 þ
(ħωp/Eg) 2, the optical band gap (Eg) is linked with static Ɛ1 (0) [68]. It
has values between 1.5 and 3 which is highly significant for optoelec-
tronic devices [69]. The response of Ɛ1 (ω) and n (ω) is similar as shown
in Fig. 4 (b), because both exhibit light energy dispersion and material
pffiffiffiffiffiffiffiffiffiffi
transparency. As seen in Table 1, the expression n (0) ¼ Ɛð0Þ is well
followed by static Ɛ1 (ω) and n (ω). Fig. 4 (c), the plotted value of Ɛ2 (ω)
represents how materials absorb light. The threshold values of Ɛ2 (ω) that
correspond to the band gap using band structure, can be used to calculate
the optical band gap. The light absorption in the visible spectral range is
ensured by absorption bands at 2.2 eV and 2.7 eV. The absorption band
moves to higher energy when Li is replaced with Na [70]. A different
scale, designated by α (ω), can also be used to express light energy ab-
sorption, as illustrated in Fig. 4 (d).
Extinction coefficient changed in similar manner as that of Ɛ2 (ω) as
seen in Fig. 5 (a). It is connected with the absorption coefficient (α) as: α
¼ 4πk/λ. The peaks of k (ω) and Ɛ2 (ω) can be utilized to determine
bandgap values. Any material's surface will absorb some of the incident
light from a beam of photons when it strikes it at a particular frequency,
which will cause the interband transition of electrons to start. The optical
conductivity σ (ω) value as depicted in Fig. 5 (b), is used to estimate this
transition. Here, we observe peaks at various energy values. The peak
value for Cs2LiInI6 is 0.4 (108/Ω cm) is seen at 2.3 eV and the peak value
for Cs2NaInI6 is 0.36 (108/Ω cm) observed at 2.8 eV. Any material used in
optoelectronic appliances should contain the greatest value in visible
region that is 1.4–4.0 eV, in order to be used in practical applications.
Additionally, R (ω) evaluated and presented in Fig. 5 (c) quantifies the
reflection and scattering of light by materials. At zero energy, the values
for the R (0) are 0.104 and 0.092 for Cs2LiInI6 and Cs2NaInI6, respec-
tively. Its highest values in the visible range are reported to be 0.105 for
Cs2LiInI6 and 0.121 for Cs2NaInI6 which are incredibly less and confirm
the dependability of materials for device applications.
Moreover, L (ω) which is represented in Fig. 5 (d), can be used to
evaluate the loss of light energy because of the heating of materials and
scattering of light. Its maximum reported value for Cs2LiInI6 and
Cs2NaInI6 is 0.07 and 0.058, respectively. As a result, the investigation of
optical characteristics reveals that the maximum visible absorption is
Fig. 5. (a–d): (a) extinction coefficient, (b) optical conductivity, (c) optical significant for optoelectronics.
reflectivity and (d) optical loss of Cs2XInI6 (X ¼ Li, Na) double perovskites.

compositions is represented in Fig. 3 (a, b). The TB-mBJ potential is used 3.5. Thermoelectric characteristics
to compute these outcomes with accuracy. The bottom of the conduction
band and top of the valence bands of these compositions emerged at the Among the most important factors in determining a material's ability
same Γ-point in Fig. 3 (a, b), resulting in direct band gaps (Eg) nature and to harvest energy is its bandgap, which specifies its position in energy
the numerical value of these compositions demonstrate their semi- storage devices [71]. The capacity of thermoelectric materials to trans-
conducting character. The bandgap energy increased as Li is replaced by form waste thermal energy into electrical energy has received great in-
Na in the composition of Cs2XInI6 (X ¼ Li, Na). For the composition, terest in recent times. The BoltzTrap code included in the WIEN2k
Cs2LiInI6, and Cs2NaInI6, the bandgap energies were measured to be 1.23 package can be utilized to theoretically compute the thermoelectric pa-
and 1.64 eV, respectively. rameters of any material. Thermoelectric factors including electrical
conductivity (σ), thermal conductivity (κ), Seebeck coefficient (S), and
power factor (PF) are plotted in Fig. 6 (a-d), whereas the figure of merit
3.4. Optical characteristics (ZT) and lattice thermal conductivity (κL) is represented in Fig. 7 (a, b)
[72].
The optical characteristics of materials under investigation will Where τ represents relaxation time, for the majority of semi-
depend on how photons of light interact with electron and band gap's conductors ranging from 1013 – 1014 s. In the current study, we used
nature. The optical characteristics of double perovskites Cs2XInI6 (X ¼ Li, about 1014 s value. High σ and S with a low κe values are needed for an
Na) are discussed here on the basis of the dielectric constant Ɛ (ω), with a ideal thermoelectric material. The plot of σ against temperature range of
real component of Ɛ1 (ω) and an imaginary component of Ɛ2 (ω). The Ɛ1 200–800 K are presented in Fig. 6 (a). At 200 K, the value of σ seems as
(ω) describes how light energy is dispersed from materials, and Ɛ2 (ω) 0.34  105 (Ω1m1) and 0.32  105 (Ω1m1) for Cs2LiInI6 and
verifies that light energy is absorbed by materials. The dielectric constant Cs2NaInI6, respectively. So when the temperature is raised to 800 K, the
illustrates various optical features like absorption α (ω) and refractive values of σ for both compositions increase linearly up to 1.22  105
index n (ω) [67]. (Ω1m1). The rising carrier concentration, which indicates the semi-
Fig. 4 (a-d) shows the estimated optical properties in the 0–3.5 eV conducting character of such type of DPs, is responsible for the contin-
energy range. The Ɛ1 (ω) reaches its highest value at corresponding en- uous rise in the σ value. Plotting κ versus temperature demonstrates a
ergy of 1.6 eV for Cs2LiInI6 and 2 eV for Cs2NaInI6, as illustrated in Fig. 4 similar rising trend to that of σ, κ actually has an electronic (κe) and a

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T.M. Al-Daraghmeh et al. Journal of Solid State Chemistry 322 (2023) 124003

Fig. 6. (a–d): (a) electrical conductivity, (b) electronic part of thermal conductivity, (c) Seebeck coefficient and (d) power factor of Cs2XInI6 (X ¼ Li, Na) double
perovskites.

Fig. 7. (a, b): (a) figure of merit and (b) lattice part of thermal conductivity of Cs2XInI6 (X ¼ Li, Na) double perovskites.

thermal (κl) part. BoltzTrap code can take into account the electronic of charge carriers, e is the charge on charge carriers, h is Plank's constant,
component, which is shown in Fig. 6 (b) [73]. Furthermore, Wiedemann ρ represents carrier concentration and T stands for absolute temperature.
Franz law (κe/σ) can be used to evaluate the supporting role of electrical As can be seen in Fig. 6 (c), the value of the Seebeck coefficient (S) is
and thermal involvement in the thermoelectric efficiency of a material. observed to decrease as temperature rises. In addition, as the temperature
For thermoelectric functioning, the requirement for conductivity is that rises, the value of the Seebeck coefficient (S) decreases because the po-
the thermal conductivity must be lowr than the electrical conductivity tential difference across the conductor's ends decreases as the ratio of σ/τ
and our calculated ratio is 106 that verifies this condition. Another rises. The value of the Seebeck coefficient (S) should be more than 200
important factor that is utilized to analyze thermoelectric materials is the μV/K for optimal thermoelectric performances. For the current investi-
Seebeck coefficient. As a result of the temperature gradient (ΔT) around gation, at 200 K Seebeck coefficient (S) the value of S is given as 219 for
the conductor's ends, it calculates the potential difference (ΔV). The type Cs2LiInI6 and 230 μV/K for Cs2NaInI6 composition and at 800 K reduced
of charge carriers, such as þ ve for holes and -ve for electrons, is deter- to 182 and 195 μV/K, respectively [75]. These values illustrate how
mined by the positive (þve) and negative (-ve) signs of the Seebeck co- valuable these compositions could be for thermoelectric systems.
efficient (S). Seebeck coefficient (S) may be calculated using the Furthermore, because of the existence of bipolar conduction in the ma-
Pisarenko relation because PDOS demonstrated the role of the individual terial, the value of the Seebeck coefficient (S) decreases as temperature
states in the development of conduction and valence bands [74]. rises. As illustrated in Fig. 6 (d), a different parameter named thermo-
 2=3 electric power factor (S2σ), rises with temperature linearly and can be
 1 π used to evaluate the efficiency of thermoelectric material without the
S ¼ 8π 2 kB m* T 3eh2 (8)
3p contribution of κe. At 200 K, the value of power factor was approximately
1.5 W/mK2 and 1.6 W/mK2 for Cs2LiInI6 and Cs2NaInI6, respectively and
Where kB represents Boltzmann constant, m* denotes the effective mass then these values increased to 3.9 W/mK2 for Li based composition and

6
T.M. Al-Daraghmeh et al. Journal of Solid State Chemistry 322 (2023) 124003

4.3 W/mK2for Na based composition at 800 K. [2] T. Zelai, S.A. Rouf, Q. Mahmood, S. Bouzgarrou, M.A. Amin, A.I. Aljameel, T. Ghrib,
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[16] NREL, Best Research-Cell Efficiency Chart, 2022.
CRediT authorship contribution statement [17] M. Roknuzzaman, K.K. Ostrikov, K.C. Wasalathilake, C. Yan, H. Wang,
T. Tesfamichael, Insight into lead-free organic-inorganic hybrid perovskites for
photovoltaics and optoelectronics: a first-principles study, Org. Electron. 59 (2018)
Tariq M. Al-Daraghmeh: Conceptualization. Omar Zayed: 99–106.
Conceptualization. Sadaf Saba: Formal analysis. Ghulam M. Mustafa: [18] P. Zhang, J. Yang, S.H. Wei, Manipulation of cation combinations and
Formal analysis. Othman Hakami: Formal analysis. Hind Albalawi: configurations of halide double perovskites for solar cell absorbers, J. Mater. Chem.
6 (2018) 1809–1815.
Supervision. Z. Mahmoud: Formal analysis. Q. Mahmood: Supervision. [19] M. Sajjad, Q. Mahmood, N. Singh, J.A. Larsson, Ultralow lattice thermal
conductivity in double perovskite Cs2PtI6: a promising thermoelectric material, ACS
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Declaration of competing interest [20] N.H. Alotaibi, G.M. Mustafa, N.A. Kattan, Q. Mahmood, H. Albalawi, M. Morsi,
M.A. Amin, DFT study of double perovskites Cs2AgBiX6 (X¼ Cl, Br): an alternative
of hybrid perovskites, J. Solid State Chem. 313 (2022), 123353.
The authors declare that they have no known competing financial [21] A.H. Slavney, T. Hu, A.M. Lindenberg, H.I. Karunadasa, A bismuth-halide double
interests or personal relationships that could have appeared to influence perovskite with long carrier recombination lifetime for photovoltaic applications,
the work reported in this paper. J. Am. Chem. Soc. 138 (7) (2016) 2138–2141.
[22] G. Volonakis, A.A. Haghighirad, R.L. Milot, W.H. Sio, M.R. Filip, B. Wenger,
F. Giustino, Cs2InAgCl6: a new lead-free halide double perovskite with direct band
Data availability gap, J. Phys. Chem. Lett. 8 (4) (2017) 772–778.
[23] J. Kangsabanik, V. Sugathan, A. Yadav, A. Yella, A. Alam, Double perovskites
overtaking the single perovskites: a set of new solar harvesting materials with much
Data will be made available on request.
higher stability and efficiency, Physical Review Materials 2 (5) (2018), 055401.
[24] S. Chakraborty, W. Xie, N. Mathews, M. Sherburne, R. Ahuja, M. Asta,
Acknowledgement S.G. Mhaisalkar, Rational design: a high-throughput computational screening and
experimental validation methodology for lead-free and emergent hybrid
perovskites, ACS Energy Lett. 2 (4) (2017) 837–845.
This research was funded by the Princess Nourah bint Abdulrahman [25] H. Wang, W. Su, J. Liu, C. Wang, Recent development of n-type perovskite
University Researchers Supporting Project number (PNURSP2023R29), thermoelectrics, Journal of Materiomics 2 (3) (2016) 225–236.
[26] H. Li, L. Tian, Z. Shi, Y. Li, C. Li, J. Feng, H. Zhang, Double perovskite Cs2NaInCl6
Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia. nanocrystals with intense dual-emission via self-trapped exciton-to-Tb3þ dopant
The authors extend their appreciation to the Deanship of Scientific energy transfer, J. Mater. Chem. C 10 (2022) 10609–10615.
Research at King Khalid University (KKU) for funding this research [27] L. Chen, W. Yang, H. Fu, L. Wenna, G. Shao, B. Tang, Mn2þ-doped Cs2NaInCl6
double perovskites and their photoluminescence properties, J. Mater. Sci. 56 (2021)
project Number (RGP.1/44/43)
8048–8059.
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