j o u r n a l o f m a t e r i a l s r e s e a r c h a n d t e c h n o l o g y 2 0 2 2 ; 1 8 : 4 7 7 5 e4 7 8 5

Available online at www.sciencedirect.com

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

Original Article

Probing direct bandgap of double perovskites

Rb2LiTlX6 (X ¼ Cl, Br) and optoelectronic
characteristics for Solar cell applications: DFT
calculations

Mumtaz Manzoor a, M. Waqas Iqbal a, M. Imran b, N.A. Noor a,*,

Asif Mahmood c,**, Yousaf Mohammed Alanazi c, Sikandar Aftab d
a
Department of Physics, RIPHAH International University, Campus Lahore, Pakistan
b
Department of Physics, GC University Lahore, Pakistan
c
College of Engineering, Chemical Engineering Department, King Saud University Riyadh, 11451, Saudi Arabia
d
Department of Intelligent Mechatronics Engineering, Sejong University, Seoul 05006, South Korea

article info abstract

Article history: A fascinating novelclass of double perovskites materials with interesting optoelectronic
Received 24 January 2022 and transport features have been discovered. In the current study, optoelectronics and the
Accepted 14 April 2022 transport properties of Rb2LiTlX6 (X ¼ Cl, Br) were comprehensively examined. Structure
Available online 27 April 2022 stability was confirmed by calculating tolerance factor value and Born stability criteria. At
the G-symmetry point, direct band gaps of 2.90 eV and 1.66 eV are observed, ensuring
Keywords: spectral response throughout ultra-violet to visible areas and used as potential candidates
Halide double perovskites for solar cell applications. These are excellent compounds for optoelectronic applications
DFT investigations because of their low scattering of light, refractive index range approximately from 1.5 to 2,
Direct band gap and wide absorption band in visible areas. Furthermore, thermal properties with the name
Optical properties electrical conductivity, thermal conductivity, Seebeck coefficient, power factor, and figure
Transport properties of merits of double perovskites were studied. The figure of merits (ZT) values of both
compounds are 0.43, and 0.51 at room temperature, which confirms that these materials
are suitable for use in thermal devices.
© 2022 The Author(s). Published by Elsevier B.V. This is an open access article under the CC
BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

environment [1,2]. Photovoltaic and thermoelectric conver-

1. Introduction
World energy consumption is rapidly increasing, and the
existing accessible energy properties are primarily reliant on
fossil fuels; those are both decreasing and unfriendly to the
sion can quickly translate light and heat energy into electrical
energy from sunlight and thermal heat, which are two major
forms of energy [3]. The selection of compounds affects the
performance of photoelectric and thermal applications [4].

* Corresponding author.
** Corresponding author.
E-mail addresses: naveedcssp@gmail.com (N.A. Noor), ahayat@ksu.edu.sa (A. Mahmood).
https://doi.org/10.1016/j.jmrt.2022.04.073
2238-7854/© 2022 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://
creativecommons.org/licenses/by-nc-nd/4.0/).
4776 j o u r n a l o f m a t e r i a l s r e s e a r c h a n d t e c h n o l o g y 2 0 2 2 ; 1 8 : 4 7 7 5 e4 7 8 5
The perovskites halide, with the general formula ABX3, where
A and B are cations, and X is an anion, has been extensively
explored over the last two decades and has been revolution-
ized due to its significant applications in the fields of photo
catalysis [5,6], optoelectronics [7e11], and thermoelectric
[12e17]. The light conversion efficiencies of lead-halide pe-
rovskites-based solar cells have surpassed the state-of-the-art
copper indium gallium selenide solar cell (CIGS) and other
thin-film-based silicon tools [18,19]. Additionally, by achieving
sustained devices with high efficiency to 20% [19,20], the
fundamental concerns about the stability of devices produced
with halide perovskites have been alleviated. Despite this
significant output, Pb would also have to be replaced with
other environmentally acceptable and cost-effective compo-
nents [21]. To achieve this goal, lead-free compounds have
lately been used to examine and synthesize double perovskite
halides [21]. Lead-free double perovskite halides were also
explored theoretically to examine emerging applications in
solar cells and thermoelectric devices [22e26].
Researchers are interested in lithium and 'titanium-based
double perovskites halides due to their fascinating applica-
tions in optical devices [27]. We compared with reported work
against physical properties of double perovskites Cs2AgInCl6
and Cs2AgBiX6 (X ¼ Cl, Br) for confirmation in tuning the band
the band gap and absorption coefficients [28,29]. Research
revealed amazing results of Cs2LiBiCl6 compound in cubic
structure with mechanical stability by tolerance factor and
elastic constants for optical devices stated Yanming et al. [30].
J. Glodo et al. analyzed the Cs2LiYCl6 compound with the
synthesized process for scintillators and thermal neutrons for
thermal applications [31]. The structure opto-electrons prop-
erties with band gaps of Rb2AgBiI6 in the visible region of the
spectrum were later computed by A. Bhorde et al. [32]. In
addition, due to its fascinating electrical bandgap energy
ranges 1.310 eV, 1.152 eV, 1.180 eV and 1.169 eV and remark-
able alternative for solar applications, the optical features of
Na2InAgCl6, K2InAgCl6, Rb2InAgCl6 and Cs2InAgCl6 are being
researched to the requisite stability [33]. Moreover, the solid
solution approach was used to prepare Cs2BiAgX6 (X ¼ Cl, Br)
with a direct band gap, resulting in lower transportation and
fault tolerance [34].
As a result, available literature generally encourages the
use of Rb-based halides in large-scale energy development.
Towards the best of the researcher, the electrical, optical, and
transport properties of the double perovskites type Rb2LiTlX6
(X ¼ Cl, Br) compounds are still to be investigated. Using the
TB-mBJ potential, we were able to describe electrical struc-
tures in case of energy band gaps and total density of states
and optical features in terms of dielectric constants, refrac-
tion, and absorption coefficient. For power generation, the
thermal qualities are described within Seebeck coefficient,
electrical and thermal conductivities, power factor, and figure
of merit.
2. Methodology
For all calculations, a full-potential linearized augmented
plane wave (FP-LAPW) is used to operate Wien2k Code [35].
The electronics, optical, and transport characteristics of
Rb2LiTlX6 (X ¼ Cl, Br) were determined using the FP-LAPW
approach. The Perdew-Burke-Ernzerhof Generalized-
Gradient approach (PBE-GGA) is also used to optimize crystal
structure for precise lattice constant representation. This
approximation accurately examines crystal structure and
lattice constant, but the bandgap values deviated from
experimental values. As a result, Tran-Bhala modified Becke
Johnson (TB-mBJ) potential [36] was integrated, whose cor-
rectness is near to actual value. TB-mBJ can benefit HSE06
due to its less computational expenses, easy usage, and
friendliness. The numerical quality of the calculations de-
pends on the choice of integration accuracy, k-space,
confinement, choice of basis set, and frozen cores. Out of
these parameters, it seems that the k-space and basis set had
a larger impact on the technical accuracy and computational
time of the results. From the comparative study [36e40], we
concluded that (1) the different GGA give very similar values
and all of them perform LDA in bandgap calculations. (2) Out
of the different potentials (GLLBSC, KTB-mBJ, JTS-mTB-mBJ,
BLYP, etc) the best results are obtained by TB-mBJ. (3) The
HSE06 hybrid gives the best results in terms of numerical
accuracy. However, this accuracy comes with a substantial
computational cost. (4) The improvement in accuracy be-
tween HSE06 and TB-mBJ does not compensate for the large
difference in computational time for which in general we
would recommend using TB-mBJ as the best balance between
accuracy and computational time.
Consequence TB-mBJ approach can be communicated
numerically as [41].
pffiffiffi pffiffiffiffiffiffiffiffiffiffiffiffiffi
1 5 2ts ðrÞ
mBJ
Vx;s ðrÞ ¼ cVx;s
BR
ðrÞ þ ð3c  2Þ (1)
p 12 rs ðrÞ
The charge convergence can be computed as
 Z 12
1 jVr ðrÞj
c¼a þ b d3 r (2)
Vcell rðrÞ
The a ¼ -0.012 and b ¼ 1.023 Bohr ½ are computational
constants. Because of this, we have run the computational
analysis by operating GGA þ TB-mBJ. The factor RMT  Kmax
(product of muffin-tin sphere radius and the wave vector
maxima), Gmax (Gaussian parameter), and Imax (angular mo-
mentum)assigned values 8, 16, and 10 correspondingly.
Charge conservation has been guaranteed to 0.00001 Ry. The
Monk Horst-pack is especially crucial for convergence, and its
accuracy has been modified as 20  20  20 for optical and
electronic properties. Kramer-Krong relation [41] has been
used to investigate band gap-dependent optical properties,
and the corresponding real ε1(u), and imaginary ε2(u) compo-
nents of dielectric constant are written as
Z∞
2 u0 ε2 ðu0 Þ 0
ε1 ðuÞ ¼ 1 þ P du (3)
p u2 0  u2
0
Z∞
eh0 X 2
ε2 ðuÞ ¼ jMcv ðkÞj d½ucv ðkÞ  ud3 k (4)
pm2 u2 v;c
BZ
The refractive index and absorption coefficient were
detailed by ε1(u) and ε2(u). In addition, the BoltzTrap code was
used to investigate the Seebeck coefficient (S), thermal
 j o u r n a l o f m a t e r i a l s r e s e a r c h a n d t e c h n o l o g y 2 0 2 2 ; 1 8 : 4 7 7 5 e4 7 8 5 4777

. pffiffiffi
conductivity (k), and electrical conductivity (s) finished tG ¼ ðrRb þ rX Þ 2ðrB þ rX Þ (8)
calculated relation.
In this formula, the atomic radii of Rb and X ¼ Cl, Br, I
Z  
1 vfm ðT; εÞ atoms are presented by rRb and rX whereas, the average of the
Sab ðT; mÞ ¼ sðεÞðm  εÞ dε (5)
eTVsab ðT; mÞ vε atomic radii of Li and Tl atoms is represented by rB [42]. The
comparable value of double perovskite to the ideal value is
Z  
vfm ðT; εÞ calculated, which is mentioned in Table 1.
sab ð T; mÞ ¼ sab ðεÞ  dε (6)
vε Systematically Computations for the elastic characteristics
of Rb2LiTlX6 were conducted to understand its mechanical
Z   behavior better. The elastic constants C11, C12, and C44 of
1 vfm ðT; εÞ
kab ðT; mÞ ¼ sab ðεÞðε  mÞ2  dε (7)
e2 TV vε Rb2LiTlX6 (X ¼ Cl, Br) with the cubic structure are needed to
determine its material characteristics [43]. Table 1 presents
where transport properties are dependent on these parame-
that the elastic parameters for Rb2LiTlX6 compounds which
ters a, b, m, v, and f. The BoltzTrap.
satisfy the Born-Huang consistency criterion “C11eC12 > 0,
Codeis based on classical Boltzmann transport theory,
C11 > 0, C44 > 0, and C11 þ 2C12 > 0” [44]. To compute the elastic
which shows that the average relaxation
parameters, for instance, the Bulk's (B) and Young's (Y)
For carriers with a value of p ¼ 1014 s has been fixed.
moduli, anisotropy factor (A), and the Poisson's ratio (v).

C11 þ 2C12 9PG 3B  2G 2C44

3. Results and discussion B ¼ Y¼ v ¼ And A ¼
3 3B  G 2ð3B þ GÞ C11  C12

3.1. Structural stability and elastic properties
We generated structures of Rb2LiTlX6 (Cl, Br)compounds for all
calculations with space group Fm-3m (No.225) in ball-and-
stick and also in polyhedral cubic shape (see Fig. 1). Here,
purple, light-white, chocolate, and green presented Rb, Li, Tl,
and Cl/Br atoms, respectively. Li with Tl (X6) octahedral is
uncoupled from 12-fold octahedral Cl/Br atoms but Rb-site
atoms got the position in the center of octahedral Cl/B.
Thus, there is variation in bond-length of LieCl/Br, and TleCl/
Br is demonstrated in Fig. 1 (a, b). We optimized the cubic
structures of both compounds and also attained the optimized
energy (Ry) versus volume (a.u3) as illustrated in Fig. 2 (a, b).
Moreover, we calculated the improved lattice parameters (a0)
such optimized energy (E0) and bulk modulus (B0) are given in
Table 1. We have examined the anion size increasing because
B0 decreased and a0 increased by changing the Cl atom in Br
atom during calculation. For actual life application, we must
stabilize double perovskite Rb2LiTlX6 (Cl/Br). Therefore, we
used the Goldschmidt tolerance formula for confirmation of
structure stability, and its formula can be written
The possibility of shape distortion of a composite can be
defined by shear modulus (G) [45]. When exposed to external
pressure, the substantial bulk elasticity values reflect the
strength of Rb2LiTlX6 (X ¼ Cl, Br). Rb2LiTlX6 (X ¼ Cl, Br) com-
pounds have reduced shear modulus of strength 1.837 GPa
and 1.644 GPa, indicating less flexible flex, respectively. The
rigidity of a material is determined by its Young's modulus
[46], and products with high Young's modulus readings are
more resistant to distortion. The rigidity of the Rb2LiTlX6
(X ¼ Cl, Br) compounds should be demonstrated by the derived
Young's Modulus value. The toughness of Ba2InTaO6 was
determined using Pugh's ratio (B/S), and components with a B/
S ratio higher as compared to 1.75 are termed flexible, whereas
those with a B/S ratio less than 1.75 are termed inflexible
[47,48]. Its B/S ratio demonstrates the rigid character of Rb2-
LiTlX6 (X ¼ Cl, Br)compared with less as compared to 1.75. As
indicated by the relationship Cp ¼ C12eC44, Cauchy pressure
reveals the nature of bonding [49]. The deterministic systems
of covalent is shown by a negative number's Cauchy pressure,
while a positive number indicates the deterministic systems
of ionic bonds. Because the Cauchy pressure of the substance

Fig. 1 e Calculated the cubic structure of Rb2LiTlX6 (X ¼ Cl, Br). Green, dark brown, white and purple spheres associated to
Rb, Li, T and X ¼ Cl/Br atoms.
4778 j o u r n a l o f m a t e r i a l s r e s e a r c h a n d t e c h n o l o g y 2 0 2 2 ; 1 8 : 4 7 7 5 e4 7 8 5

Fig. 2 e Computed the optimization as a function of volume [a.uˆ3] of Rb2LiTlX6 (X ¼ Cl, Br) compounds.

is negative, more domination with covalent is validated. Br) compounds are given in table, it is clear that it is a quasi-
Likewise to Pugh's ratio, Poisson's ratio (y) can divide crystal- solid. The pattern of atomic connection in crystal structures
lographic components into quasi-brittle categories. This is also determined by the Poisson's ratio. Poisson's ratio is
categorization has a separating line of ¼ 0.26. Rigid materials given in Table 1 for bonded structures and ideal metallic
are found below this line, while malleable materials are found crystals [51,52] and Poisson's ratio of the Rb2LiTlX6 (X ¼ Cl, Br)
above it [49,50]. As seen in Table 2, the attained values for crystals is in the region between the two extremes. As a result,
Rb2LiTlX6 (X ¼ Cl, Br) compounds. atomic interaction structures are a combination of both (metal
Consequently, Poisson's and Pugh's ratios anticipated and covalently) binding interactions.
identical outcomes for the Rb2LiTlX6 (X ¼ Cl, Br) compounds. Components with a Zener anisotropic factor of A ¼ 1 are
Poisson's ratio also determines how stable materials are ver- also termed identical [53]. The degree departure from one is
ses shearing. The smaller Poisson's ratio of the Rb2LiTlX6 used to determine the level of elastic asymmetry. The
(X ¼ Cl, Br) materials indicates that it has much resistant to anisotropy character of Rb2LiTlX6 (X ¼ Cl, Br) as the double
splitting. When a rigid structure is subjected to a core or quasi perovskite materials are supported by Table 1.
force, it remains stable. The pressure source that is account- Using the PBEsol-GGA, we developed the phonon disper-
able for a rigid material's stabilization may also be predicted sion with phonons for the cubic phase of Rb2LiTlX6 (X ¼ Cl, Br).
using Poisson's ratio. A core pressure firm is defined as a firm The ten atoms per unit cell are induced by systemic geometry,
with a Poisson's ratio in the range of 0.25e0.50 and is stabilized which involves 30 phonon modes. There are three acoustic
by core pressure. Quasi pressure helps stabilize a material bands and the others are optical bands [54]. Fig. 3 exhibits
with a Poisson's ratio beyond this limit, known as a quasi- phonon dispersion with positive frequency and phonon en-
force solid. Because each Poisson ratio for Rb2LiTlX6 (X ¼ Cl, ergies, indicating that they are thermodynamically stable. As
Br) compounds are given in the Table 1, it is clear that it is a a result, the positive frequency of the phonon modes
quasi-material. Since the Poisson ratio for Rb2LiTlX6 (X ¼ Cl, throughout the BZ confirms the cubic phase of Rb2LiTlX6
(X ¼ Cl, Br) compounds. The modes for Rb2LiTlCl6 lie in the
ranges of approximately 2.5e5 THz and 7 to 8.6 THz, respec-

for
Table 1 e Calculated values of lattice constant ao(A) tively. Whereas Rb2LiTLBr6 in the ranges of about 2e3.3 THz
compared with existing work, Bulk modulus Bo(GPa), and 5.9 to 8.3 THz has modest dispersion, indicating weak
Tolerance factor (tG) and elastic parameters of Rb2LiTlCl6 atom contact. Despite the fact that most theoretical work on
and Rb2LiTlBr6. lattice vibrational dynamics overvalues the force constant and
Parameters Rb2LiTlCl6 Rb2LiTlBr6 fails to calculate the numerous crucial aspects of dispersion
PBEsol-GGA PBEsol-GGA curves [55]. As a result, we observed the double perovskites
ao(

A) 10.26 10.85 Rb2LiTlX6 (X ¼ Cl, Br) are stable due to having a positive
Other work 10.45a 11.08a frequency.
Bo (GPa) 31.41 26.91
tG 0.90 0.88
C11 61.09 49.75
C12 21.80 17.63 Table 2 e Calculated direct bandgap Eg (eV) values with
C44 9.55 11.01 mBJ potential and optical parameters at 0 energy of
B 34.89 28.33 Rb2LiTlCl6 and Rb2LiTlBr6 compounds.
G 12.80 12.81 Parameters Rb2LiTlCl6 Rb2LiTlBr6
Y 4.21 33.40
Our work
B/G 2.73 2.21
Eg (eV) 2.90 1.66
y 0.34 0.30
ε1 (0) 2.41 3.10
A 0.48 0.68
n (0) 1.75 1.51
a
Ref. [60]. R (0) 0.05 0.08
 j o u r n a l o f m a t e r i a l s r e s e a r c h a n d t e c h n o l o g y 2 0 2 2 ; 1 8 : 4 7 7 5 e4 7 8 5
Fig. 3 e We computed the phonon dispersion for double perovskites Rb2LiTlCl6 and Rb2LiTlBr6.
3.2. Opto-electronic properties
We considered the electronic band structure and total density
of states to check bandgap and contribution's electrons in a
different orbital. Both compounds Rb2LiTlX6 (X ¼ Cl, Br) have
direct bandgap values of 2.90 eV and 1.66 eV, respectively. The
calculated value of band-gap 2.90/1.66 eV of Rb2LiTiCl/Br6
advocated the highest absorption in the visible spectrum. We
examined the direct band at G-symmetric k-point for both
compounds as shown in Fig. 4 (a, b). The valence band has
plenty of states that started from -1.98eV to 0 eV, but in the
conduction band, there are minor states at approximately
3.95 eV. Thus, this thing advocated that the material behavior
is p-type because the number of holes in the valence band is
higher than an electron. To deeply understand electronic
contribution, we added the total density of states (TDOS) along
with the band structure plot. The electronic configuration of
Rb, Li, Tl, Cl and Br atoms are Rb [Kr] 5s1, Li [Ar] 1s22s1,Tl [Ar]
5 d10 6s2,6p1Cl [Ne] 3s2 3p5 and Br [Ar] 4s2 3 d10 4p5, respec-
tively. To understand the total density of states, we have
calculated the Partial density of states (PDOS) for both com-
pounds Rb2LiTlX6 (X ¼ Cl, Br) as shown in Fig. 5 (a-b). We found
overall there is the maximum contribution of Cl and Br ele-
ments when compared the maximum contribution then Cl
beat the Br element. There is maximum participation of cl and
Br elements near Fermi level in valence band from approxi-
mately -2.5 eVe0 eV.We can easily examine the participation
of electrons by electronic configuration; more participation
Fig. 4 e Electronic structures along with total density of states (TDOS) (a) Rb2LiTiCl6 and (b) Rb2LiTiBr6 compounds.
4779
comes from Rb-5s1, Cl-3p5, and Br-4p5 in the valence band.
When electrons gain energy from an external source, elec-
trons jump from valence to conduction. The comparison of
states demonstrates that the highest transitions of electrons
are conceivable from Tl states to Cl and Br states, but Rb states
have less participation, and almost there is no contribution to
the transition and recombination procedure.
To better understand opto-electronic properties for use in
optoelectronics devices, we computed the optical properties
using Krammer-Krong equations. The computed direct band
gaps of Rb2LiTlX6 (X ¼ Cl, Br) are 2.90 eV and 1.6 eV,res-
pectively, indicating that both compounds are optically active
material and play a vital role in the field ofoptoelectronic de-
vices. The optical uses are explored by the complex dielectric
constant, refractive index, and absorption coefficient. We
calculated the real and imaginary parts of the complex
dielectric function as a function of photon energy (eV) (see
Fig. 6 a, b). As a literature, the real part ε1(u) exhibits the po-
larization, but the imaginary part ε2(u) demonstrates absorp-
tion of light on any materials. We found the highest dispersion
of light in real dielectric function at resonance frequency with
an energy range of 2.9 eV and 1.6 eV for both computed
compounds. It falls toward the minimum values for both
compounds at 4.0eV and 3.2 eV, then an increase in ε1(u) has
been started. By replacing Cl with Br in double perovskite, the
static dielectric constant ε1 (0) raises from 2.45 to 3.15 and
exhibits an inversely proportional band gap, which aligns with
Penn's model [56].
4780 j o u r n a l o f m a t e r i a l s r e s e a r c h a n d t e c h n o l o g y 2 0 2 2 ; 1 8 : 4 7 7 5 e4 7 8 5

Fig. 5 e Partial density of states (TDOS) (a) Rb2LiTiCl6 and (b) Rb2LiTiBr6 compounds.

 2
hup
ε1 ð0Þ z 1 þ
Eg
The Krammer-Krong revolution [56,57]is applied to attain
second imaginary dielectric ε2(u) from ε1 (u). The ε2(u) for
Rb2LiTlX6 (X ¼ Cl, Br) is illustrated in Fig. 6b. Bandgap values
(2.90 eV and 1.66 eV) were justified by calculating the
threshold values, which are nearly equal to the reported
values [58]. A little overestimation in the optical band gap
happens in optical properties because of associated potentials
during calculations. Furthermore, the optical band gap of
(9) Rb2LiTICl6(2.90 eV) is quite higher than Rb2LiTlBr6 (1.66 eV).
Thus, we can say that Rb2LiTiX6 absorbs electromagnetic ra-
diations starting from visible spectra.
The refractive index n(u) measures a material's quality
regarding semiconductors. The computed values of n(u),
which has similar behavior to ε1(u) are presented in Fig. 6c.
The static energy of refractive indices n (0) is given in Table 2
for both Rb2LiTlX6 (X ¼ Cl, Br) via relation of n2 (0) ¼ ε1(u).
According to the comparison point of view, the Rb2LiTiBr6
compound has a high refractive index as compared to the

Fig. 6 e Calculated (a) real part of ε1(u), (b) imaginary partε2 (u), (c) refractive index n(u), and (d) k(u) of Rb2LiTlCl6 and
Rb2LiTlBr6 compounds.
 j o u r n a l o f m a t e r i a l s r e s e a r c h a n d t e c h n o l o g y 2 0 2 2 ; 1 8 : 4 7 7 5 e4 7 8 5
Rb2LiTiCl6 compound, that thing advocates Rb2LiTiBr6 is a
good candidate for good optoelectronics applications. The
maximum extinction coefficients for both compounds are
observed in visible spectra, as seen in Fig. 6d. The zero
extinction coefficient is zero while increasing the photon en-
ergy (eV). This linearly decreased toward the negative values,
and from the 3.1eV, material started fluctuating until 12 eV.
Here, we also calculated the absorption coefficient, con-
ductivity, reflectivity, and energy loss to explore the material
nature from an optical point of view (see Fig. 7a-d). The
considered compounds are crystallized in a cubic structure,
and a complex dielectric constant is projected using disper-
sion band theory [59]. The absorption coefficient specifies how
far the light with a particular wavelength can influence ma-
terials before being absorbed. Critical points of all parameters
are given in Table 2. We observed that Cl atom-based com-
pound has started the absorption from 3.1 eV and Br based
compound from almost 2 eV, but overall Rb2LiTlCl6 compound
has low absorption compared to Rb2LiTlBr6 due to large band
as seen in Fig. 7a. Similarly, optical conductivity started with
approximately the same values as absorption coefficient
because in optoelectronic cases there are directly proportional
to each other (see Fig. 7b). Fig. 7c demonstrates the reflectivity
of Rb2LiTlX6 (X ¼ Cl, Br) as function of photon energy (eV).
Initially, there are 0.04 and 0.07 due to few free electrons in
materials at static points. Further, by increasing the photon
Fig. 7 e Calculated (a) absorption coefficient a(u), (b) electrical conductivity s(u), (c) reflectivity R(u) and (d) L(u) of Rb2LiTlCl6
and Rb2LiTlBr6 compounds.
4781
energy (eV), reflectivity increased with fluctuation because
electrons gained energy variations. We attained the
maximum reflectivity 0.14 and 0.15 at 4.5 eV and 5.5 eV for
both compounds, respectively.
Fig. 7d displays the energy loss verses photon energy (eV).
Static points of energy loss are 0, while energy loss starts from
2 eV for Rb2LiTlBr6 compound and 3 eV for Rb2LiTiCl6 com-
pound. We can efficiently examine that the energy loss in-
creases as we increase the energy along the X-axis.
3.3. Transport properties
We investigated the thermal properties of Rb2LiTlX6 (X ¼ Cl,
Br) by using the classical Boltzmann transport theory,which
executed in BoltzTrap code as a function of temperature from
300 K to 1200 K. We calculated the Seebeck coefficient, elec-
trical conductivity, and also power factor as seen in Fig. 8a-
c.We have computed the thermal conductivity properties
having the electron and lattice conductivity with constant
relaxation time for the Rb2LiTlX6 (X ¼ Cl, Br) compound (see
Fig. 9a-c). The magnitude of change in potential (DV) associ-
ated with changing in temperature (DT) is measured between
two different metals contacts. We can examine the material
nature by positive and negative values of the Seebeck coeffi-
cient. If the Seebeck coefficient is positive, then the material is
n-type. Otherwise,the material is p-type. Therefore, we can
4782 j o u r n a l o f m a t e r i a l s r e s e a r c h a n d t e c h n o l o g y 2 0 2 2 ; 1 8 : 4 7 7 5 e4 7 8 5
Fig. 8 e Calculated (a) Seebeck, (b) electrical conductivity
and (c) power factor as a function of T(K) of Rb2LiTlCl6 and
Rb2LiTlBr6.
say these given materials are n-type semiconductors. Seebeck
coefficient has minimum due to low conductivity in Rb2LiTlCl6
compound compared to Rb2LiTlBr6 (see Fig. 8a).
Rb2LiTlX6 (X ¼ Cl, Br) of electrical conductivity plot is
computed versus temperature as presented in Fig. 8 (b). It in-
forms us how much electrons transfer from valance to con-
duction band for electrical conductivity. First electrical
conductivity value examined at 300 K are 6.5 1017U (m.s)1 and
5.0 1017U (m.s)1 and second observed values are 22.0 1017U
(m.s)1 and 17.5 1017U (m.s)1at 1200 for Rb2LiTlX6 (X ¼ Cl, Br)
respectively. At the highest temperature, we attained the
maximum electrical conductivity values because we have the
Fig. 9 e Calculated the thermal conductivity of electronic
(ke) as well as lattice (kL) for (a) Rb2LiTlCl6, (b) Rb2LiTlBr6and
(c) figure of merits (ZT) against temperature (k) for
Rb2LiTlX6 (X ¼ Cl, Br) compound.
highest kinetic energy (eV). Overall, Rb2LiTlCl6 compound has
high electrical conductivity due to less contaminations and
collision; high mean free path and time.
The power factor defined as PF ¼ sS2 whose difference as a
function of temperature for Rb2LiTlX6 (X ¼ Cl, Br) is exposed in
Fig. 8c. By increasing the temperature up to room temperature
power factor also increased with values 0.2  1017 (W/mk2) at
300 K for Rb2LiTiCl6 and 0.2  1017 (W/mk2) for Rb2LiTiBr6. At
1200 it increased approximately 0.66  1017 (W/mk2) and
0.65  1017 (W/mk2) for Rb2LiTlX6. Therefore, PF's increasing
 j o u r n a l o f m a t e r i a l s r e s e a r c h a n d t e c h n o l o g y 2 0 2 2 ; 1 8 : 4 7 7 5 e4 7 8 5
rate of the two compounds is the same at low temperature,
but at a high temperature, the decreasing rate is lower for
Rb2LiTl6 then Rb2LiTiCl6, which indicates two materials may
find opportunity in thermoelectric applications at low
temperatures.
There are two methods for secure thermal conductivity;
electrons mode and phonons mode, denoted K ¼ Ke þ Kph. Ke
is electron vibration and Kph is phonon vibration in thermal
conductivity, respectively. Fig. 9 (a) represented the thermal
conductivity for Rb2LiTlCl6 and 9(b) represented the thermal
conductivity for the Rb2LiTlBr6 compound. Black and red lines
are for lattice and electron conductivity which are straight by
increasing the temperature, the blue line presenting the total
thermal conductivity of the Rb2LiTlCl6 compound. Similarly,
Black and red lines are for lattice and electron conductivity in
which the black line is straight by increasing the temperature
but the red line has not straight by enhancing the tempera-
ture. Here, the blue line presents the total thermal conduc-
tivity of the Rb2LiTlBr6 compound which is gradually
increasing by surging the temperature. We observed the first
vale of thermal conductivity at room temperature (300 K)
0.20  1015 (W/m.K) and 0.18  1015 (W/m.K) for both com-
pounds correspondingly. The second highest values at 1200 K
are 1.2  1015 (W/m.K) and 1.1  1015 (W/m.K), which linearly
increased by increasing the temperature from room temper-
ature, respectively. Here, the thermal conductivity of Rb2-
LiTlBr6 has less as compared to Rb2LiTiCl6 might be due to less
band gap values.
The figure of merit (ZT) alteration versus temperature is
seen in Fig. 9c. Its values for Rb2LiTlX6 are increased as
(300 Ke1200 K) temperature range. At room temperature, we
found the 0.43 for Rb2LiTlCl6, but by increasing the tempera-
ture it boosted up till that 600 K after that nature of material
almost remain same. Similar behavior of ZT is observed for
Rb2LiTlBr6 and their calculated value is 0.51 at room temper-
ature. For Rb2LiTlBr6; its ZT values higher than Rb2LiTlCl6, up
to the temperature range 600 K, because of the high Seebeck
coefficient and low thermal conductivity for Rb2LiTlBr6. Our
calculated higher values of ZTfor Rb2LiTlBr6 at visible region
and room temperature indicate that it has more promise for
thermoelectric heating and cooling applications. From the
given above investigation of optical and thermoelectric prop-
erties, this is determined that the considered double perov-
skites are prospective materials for renewable optical and
thermoelectric energies.
4. Conclusion
This report investigates optoelectronic and transport charac-
teristics for solar cell devices. We confirmed the stabilities of
Rb2LiTlX6 (X ¼ Cl, Br) by calculating the tolerance factor with
values 0.88 and 0.92 and positive value of the Born stability
criteria. We examined the reduction in direct bandgap by
changing the Br atom in Cl. The calculated value of bandgap
2.90/1.66 eV of Cl/Br advocated the highest absorption in the
ultraviolet region and moved toward the visible spectrum. The
fluctuations in absorption and transmission with real and
imaginary were calculated from ultraviolet to visible region.
Weidman Franz law is confirmed thermal conductivity to
4783
electrical conductivity in range of 0.2  1015 (W/m.K),
0.18  1015 (W/m.K), 6.5 1017U (m.s)1and 5.0 1017U (m.s)1 at
room temperature. Furthermore, at 300 K, the ZT values for
both compounds are 0.43 and 0.51, respectively increasing by
replacing the element. As a result, Rb2LiTlBr6 has a higher
absorptions range and a higher ZT at visible region and room
temperature, indicating that it promises photovoltaic, ther-
moelectric heating and cooling applications.
Declaration of Competing Interest
The authors declare that they have no known competing
financial interests or personal relationships that could have
appeared to influence the work reported in this paper.
Acknowledgment
The authors would like to acknowledge Researcher's Sup-
porting Project Number (RSP-2022R511), King Saud University,
Riyadh, Saudi Arabia.
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