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Journal of Physics and Chemistry of Solids 170 (2022) 110940

Contents lists available at ScienceDirect

Journal of Physics and Chemistry of Solids


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

Thermoelectric properties of A2BCl6: A first principles study


Saadi Berri a, b, *
a
Laboratory for Developing New Materials and Their Characterizations, University of Setif 1, Algeria
b
Department of Physics, Faculty of Science, University of M’sila, Algeria

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

Keywords: Structural parameters, electronic band structures and thermoelectric properties of A2BCl6(A = Cs, K and B= Se,
A2BCl6 Sn, Ta, Te, Ti, W, Zr, Mn, Mo, Os, Pd, Pt, Re, Ru, Tc, W) materials at zero pressure and elevated temperatures
DFT calculations have been studied. The computations have been presented within the density-functional theory using the
Electronic band structure
CASTEP code. The obtained results are generally found to be in good agreement with the available data in the
Thermoelectric properties
Device applications
literature. Other case, our results are predictions. The calculated lattice parameters are found to be less than 3%
with those of experiments. The Cs2BCl6(B– –Se, Sn, Te, Ti, Zr) and K2BCl6(B= Pd, Pt, Sn) materials are found to be
semiconductors with a band gap energy varying from 3.14 to 5.00 eV. A metallic character is observed in
Cs2BCl6(B– –Ta, W) and K2BCl6(B– –Ta, W, Mn, Mo, Os, Re, Ru, Ta, Tc) compounds indicating the presence of
conductivity features. The thermoelectric (TE) properties like thermal conductivity (k), electrical conductivity
(σ) and Seebeck coefficient (S) are also computed by using BoltzTrap code. The results indicate that given
materials would be suitable candidates for thermoelectric (TE) and optoelectronic applications.

1. Introduction efficiency increases from 3.8% in 2009 to 22.7% in 2017 at the lab-scale
[6–9].
With the acceleration of global industrialization, the exhaustion of In recent decade, Pb based halide perovskites solar cells are pre­
energy has become a problem that no country can ignore, which seri­ sented as a good alternative to the ordinary solar cells [10–12]. But there
ously restricts the long-term stable development of society. Thermo­ are some issues as Pb is a toxic material and it is unstable upon long term
electric materials have become a kind of functional materials with great exposure to the sunlight [13,14]. The lead free perovskite solar cell is a
development prospects because of its unique performances in electrical need of hour. In the last few years, halide double perovskites (HDPs) are
and thermal transport, and whose related applications include thermo­ used for different applications like laser light, solar cells, photovoltaic
electric generation and refrigeration [1,2]. The performances of ther­ absorbers and light emitting diodes [15–18]. HDPs such as Rb2CuBiX6
moelectric materials can be evaluated by dimensionless figure of merit (X = Br, Cl) display exceptional optoelectronic properties like extended
which defined as ZT = S2σT/κ, thus it can be seen that high ZT ther­ diffusion length, high carrier mobility and absorption coefficient [19].
moelectric materials require large Seebeck coefficient S and electrical In addition, A2PdBr6 (A = K, Rb, and Cs) are considered as an excellent
conductivity σ combined with lowest possible thermal conductivity k thermoelectric materials due to their low thermal conductivity, high
[3–5]. Seebeck coefficient (S) and a large electrical conductivity [20]. Tl2TiX6
Perovskites are a promising class of materials in photovoltaic’s. This (X = Cl, Br, I) compounds are also belonged to the HDPs. Zhao et al. [21]
class has reached power conversion efficiencies of greater than 25%. investigated the structural, electronic and optical properties of double
Halide perovskites represent materials that are promising for light- perovskites Tl2TiX6. The outcomes illustrate the direct band gap of
emitting and light-harvesting applications. On the other hand, inor­ Tl2TiX6 and indirect band gap of Cs2Ti(Cl, Br)6 [22].
ganic double halide perovskites contain a large gap of applications such Some of A2BX6 compounds have been identified for many years to be
as in low-cost photovoltaic and optoelectronic devices. The use of solar good conductors, and in recent times have been considered for solar cell
cells materials does not have complicated production procedure but also and thermoelectric applications [23–28]. Cs2SnI6 for example is found
have less power conversion efficiency. For that, perovskite solar cells to be more stable than corner-sharing CsSnI3 and is the first A2BX6
have gained a lot of progress during the last few years making the material employed in solar cell devices [29]. Ti-based compounds

* Laboratory for Developing New Materials and Their Characterizations, University of Setif 1, Algeria.
E-mail address: berrisaadi12@yahoo.fr.

https://doi.org/10.1016/j.jpcs.2022.110940
Received 14 June 2022; Received in revised form 4 July 2022; Accepted 28 July 2022
Available online 12 August 2022
0022-3697/© 2022 Elsevier Ltd. All rights reserved.
S. Berri Journal of Physics and Chemistry of Solids 170 (2022) 110940

Cs2TiX6 (X = Br, I) have been successfully synthesized and exhibit projector augmented wave with Perdew, Burke and Ernzerhof
band-gaps of 1.02–2.00 eV [30]. (PAW-PBE) [47] and GGA-sol [48] functional are used for band struc­
Recently, the Cs2BI6 with B = Sn and Te have been reported capable ture calculations. The integration of the Brillouin zone was implemented
of absorption of light in the visible to infrared (IR) region giving new with a Monkhorst-Pack [49] grid of special 11 × 11 × 11 and a cutoff of
hope for stable materials with a nature friendly operation [25,26]. In 380 eV is used for the plane-wave basis set.
this framework, Cs2SnI6 with cubic crystal structure containing Sn in The thermoelectric properties were calculated using the semi-
its +4 oxidation state is regarded as a potential candidate for applica­ classical Boltzmann transport theory and the rigid band approach, as
tions in perovskite solar cells (PSCs) [31]. Diffuse-reflectance measure­ implemented in the BoltzTraP code [50]. The BoltzTaP Code utilizes the
ments of Cs2SnI6 show an optical band gap of 1.25–1.30 eV in Boltzmann Transport equation (BTE) which is a complicated non-linear
comparison with the thin films band gap of 1.60 eV. The density func­ integro-differential equation and very complicated. The solution of this
tional theory results in a direct transition nature with the suggested band equation is obtained by using some assumptions. One such assumption is
gap (0.13–1.26 eV) significantly different from the experimental value, the relaxation time approximation with τ = 10− 13s which is based on the
most likely using functionals with different correlation approximations fact that thermoelectric parameters do not vary readily with energy on
[8,32]. the product of the Boltzmann constant and the temperature (kBT) scale
Furthermore, recently, the defective double perovskites Cs2SeCl6 and [51].
Cs2TeCl6 are elaborated for thermoelectric properties based on classical
transport theory by BoltzTraP code. The computed lattice constants 3. Results and discussion
(10.18 and 10.51 Å), formation energies (− 23.56 and − 24.13 eV),
bandgaps (2.95 and 3.10 eV) and tolerance factor (0.728 and 0.725) are The trihalide perovskite A2BX6 adopts the cubic space group Fm3m
reported for Cs2SeCl6 and Cs2TeCl6, respectively [33]. These compounds (No.225). In this formula alkali and alkaline earth metal accupy A site,
were prepared by G. Engel in 1935 and reported their positional and transition element occupy B site while the X site is occupied by an
structural parameters [34]. Computational modelling has been suc­ element from halogen (F, Cl, Br) [34]. A and B site cation have Wyckoff’s
cessfully applied to other types of perovskites in a very recent work by sites 8e(1/4,1/4,1/4) and 4b(0,0,0), respectivly, while site anion occupy
Cai et al. [35], where the authors systematically design substituted pe­ 24a(u,0,0) site, where u is somewhat different (varying around 0.2) for
rovskites and determine chemical trends in their electronic structure and different structure. The crystal structures of the A2BCl6 compound are
structural stability. illustrated in Fig. 1.
A very recent report on colloidal nanocrystals Cs2ZrCl6 says that they The lattice constant a(Å) and bulk modulus B(GPa) values of the
possess a high photoluminescence quantum yield (PLQY), which ex­ studied compounds are presented in Table 1. The table contains also the
ceeds 60.37% and that their emission light can be tuned from blue to data where it is available in the literature for comparison [34,52–75].
green by doping Br, which emphasizes the excellent optical properties of Our findings regarding a(Å) agree to within less than 2% with those of
these materials [36]. Kaewmeechai et al. [37] have proposed Cs2(Ti, Zr, experiments [34,52–71], which shows the consistency of the present
Hf)X6, where X = I, Br, and Cl as a light-absorber in solar cells. calculation in further computing the other physical properties of
Furthermore, all of the decomposition energy of double perovskite was interest.
recovered, demonstrating Cs2(Ti, Zr, Hf)X6 is stable against competing To determine the alloying ability of A2BCl6 compounds, it is required
binary phases, unlike the pure perovskite Cs(Ti, Zr, Hf)X3, which de­ to determine the formation energy. The formation energy of a compound
composes into binary compounds. can be estimated from the following formula [76]:
Recently, half metallic ferromagnetism has been investigated in
cubic perovskite-related inorganic K2PtCl6 type materials. Faizan et al. Ef = EAtotal
2 BCl6
f
− (2EAbulk + EBbulk + 6ECl ) (1)
[38] reported that K2MoCl6 and Cs2MoCl6 have metallic nature in spin
down channel while semiconducting nature in spin up states. Also, here, Etotal total
A2 BCl6 is the total band energy of the A2BCl6 compound, EA , EB
total

Faizan et al. [39] explored Cs2MnF6 as half metallic ferromagnet. Ali et


al. [40]. Also predicted that A2NbCl6 (A = K, Rb) were HM ferromagnets.
The electronic structure calculations predicted a HMF band structure for
A2NbCl6 (A = K, Rb), with energies band gap of 3.374 and 3.285 eV for s
K2NbCl6 and Rb2NbCl6, respectively.
In the present study, results of structural, electronic and thermo­
electric properties of A2BCl6 have been presented using the CASTEP
code within the density functional theory (DFT) from the material studio
version 8.0. Special attention has been given to the thermoelectric
properties of the studied materials. The work examined theoretically the
electronic structures, stability, transport, elastic properties of A2BCl6.
The study would provide a better understanding of the possible potential
application of A2BCl6 materials. The DFT is used to deal with the
different physical properties of these materials. Their stability is vali­
dated by optimizing the structures, tolerance factors, and mechanical
stability tests [41–44]. A combined characterization implies that A2BCl6
is a potential material for applications in photo anodic and optoelec­
tronic devices, especially for solar cells and photo centralistic activity.

2. Computational methods

The calculations are based on the generalized Kohn Sham theory


[45] and performed with the Cambridge Serial Total Energy Package
(CASTEP). The hybrid density function of Heyd, Scuseria, and Ernzerhof
(HSE06) is used to adjust the band gap [46]. The exchange between the
valence electrons and correlation potentials are treated by using Fig. 1. The crystal structure for A2BCl6.

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S. Berri Journal of Physics and Chemistry of Solids 170 (2022) 110940

Table 1
Lattice constants a(Å), bulk modulus B (in GPa), the total energy ET (eV) and formation energy Ef(eV) for A2BCl6 compounds using GGA-PBE method.
Compounds Present work a(Å) Lattice constant experiment (Å) Other work a(Å) B(GPa) Other work (GPa) Etotal(eV) Ef(eV)

Cs2SeCl6 10.567 10.26 [34] 10.136 [72] 10.26 [73] 29.589 33.24 [73] − 3816.773 − 1.35
Cs2SnCl6 10.646 10.3552 [52] 10.367 [72] 1035 [73] 33.175 32.21 [73] − 3655.474 − 0.97
Cs2TaCl6 10.490 10.271 [53] 10.392 [72] 10.72 [73] 30.855 33.12 [73] − 3697.998 − 1.91
Cs2TiCl6 10.619 10.445 [34] 10.361 [72] 10.44 [73] 31.503 31.27 [73] − 3781.054 − 3.01
Cs2WCl6 10.473 10.219 [34] 10.320 [72] 10.21 [56] 29.832 33.70 [73] − 5166.458 − 2.04
Cs2ZrCl6 10.441 10.245 [54] 10.357 [72] 10.24 [73] 32.128 33.41 [73] − 5492.849 − 2.57
K2MnCl6 10.510 10.428 [34] 10.444 [72] 10.42 [73] 31.711 31.44 [73] − 4845.545 − 1.53
K2MoCl6 9.816 9.6445 [55] 9.770 [72] 41.10 [73] − 4670.072 − 2.07
K2OsCl6 9.994 9.850 [56] 9.841 [72] 32.809 38.23 [73] − 6543.101 − 0.98
K2PdCl6 9.916 9.729 [57] 9.819 [72] 9.72 [73] 33.809 39.88 [73] 49.99 [73] − 7325.458 − 3.14
K2PtCl6 9.988 9.7097 [58] 9.804 [72] 9.72 [73] 30.276 40.16 [73] − 4814.825 − 1.05
K2ReCl6 9.990 9.751 [59] 9.814 [72] 9.75 [73] 36.388 39.57 [73] − 4734.604 − 3.09
K2RuCl6 9.965 9.840 [60] 9.842 [72] 9.81 [73] 31.215 38.36 [73] − 6475.831 − 0.88
K2SnCl6 9.956 9.737 [61] 9.804 [55] 9.77 [73] 36.304 39.77 [73] − 6618.537 − 1.56
K2TaCl6 10.166 9.9877 [62] 9.896 [72] 9.98 [73] 30.575 36.45 [73] 34.12 [58] − 4113.999 − 2.15
K2TcCl6 10.127 9.9935 [63] 9.921 [72] 9.99 [73] 27.269 36.38 [73] − 4156.545 − 1.99
K2TiCl6 9.980 9.830 [64] 9.841 [72] 983 [73] 32.946 38.49 [73] − 6226.061 − 0.76
K2WCl6 9.8711 9.8223 [66] 9.886 [72] 9.82 [73] 29.942 38.60 [73] − 5951.505 − 1.84

f
and ECl is the stable bulk phase chemical potential of A and B in the bcc band structures under GGA is presented in Fig. 2. In the Cs2BCl6 (B= Se,
f Sn, Te, Ti, Zr) and K2BCl6(B= Pd, Pt, Sn) systems, the picture appears to
phase. During calculation, ECl
is taken as the formation energy is about
be qualitatively similar to those of other semiconducting materials [78].
2.33 eV [77]. The formation energies have negative values for all
Table 2 presents our obtained energy band gap values for Cs2BCl6 (B=
structures, which confirm the stability of investigated compounds.
Se, Sn, Te, Ti, Zr) and K2BCl6(B= Pd, Pt, Sn) compound calculated using
GGA-PBE, GGA-sol and HSE06 approaches Also shown for comparison
3.1. Electronic band structure and density of states are the available data reported in the literature [79–86]. Our calculated
band gaps for Cs2BCl6 (B= Se, Sn, Te, Ti, Zr) and K2BCl6(B= Pd, Pt, Sn)
The electronic nature of any material can be emphasized by plotting compounds using HSE06 are found to be in good agreement with other
band structure along the symmetry points of the Brillion zone and the theoritical results with a small difference in details. This is true for all
nature of bands at the Fermi level determines its category. The obtained materials being studied here. More recently, the electronic band

Fig. 2. Band structure for A2BCl6.

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S. Berri Journal of Physics and Chemistry of Solids 170 (2022) 110940

Table 2 features.
Calculated energy band gap Eg(eV) for A2BCl6. In the next stage, we presented the total density of states of these
Compounds GGA- GGA- HSE Other (methods) compounds as illustrated in Fig. 3. The Fermi level was set as 0 eV, in
PBE sol (06) Fig. 4, we depict the partial density of states for A2BCl6 compound, at the
Cs2SeCl6 2.790 2.892 3.85 2.95 [79] (FP-LAPW-GGA-WC) equilibrium lattice constants. For these compounds, the PDOS is basi­
Cs2SnCl6 2.495 2.664 3.60 3.9 [80] (experimental) cally divided into three parts, at lower energy core electrons where we
3.9 [85] (experimental) find the contribution of Cs-s and Cl-s states; the second part is from − 12
2.228 [67] (PAW-GGA-PBE) to 0 eV that is mainly derived from Cs-p, Te-s and a small contribution
3.226 [67] (GW0 technique)
Cs2TeCl6 2.798 2.962 3.95 3.10 [79] (FP-LAPW-GGA-WC)
from Te p; and for unoccupied states above the Fermi level, which
Cs2TiCl6 2.284 2.431 3.92 2.87 [22] (FP-LAPW-GGA-PBE) represents the contribution of the Te-p and Cs-p state.
Cs2ZrCl6 3.731 3.947 5.00 5.06 [84] (PP-PW-HSE06)
K2PdCl6 1.131 1.404 3.14 1.36 [82] (FP-LAPW-GGA-sol)
2.29 [82] (FP-LAPW-GGA-mBJ) 3.2. Thermoelectric properties
K2PtCl6 1.926 2.003 3.61 2.01 [81] (FP-LAPW-GGA-PBE)
2.91 [81] (FP-LAPW-GGA-mBJ)
2.71 [81] (FP-LAPW-GGA-mBJ + Global warming and the extinction of energy reservoirs are major
SOC) challenges the world are currently going through. The reasons for these
3.30 [81] (FP-LAPW-HSE06) aspects are the emission of toxicants from the combustion of fossil fuels
K2SnCl6 2.219 2.441 3.35 2.41 [83] (NCPP-GGA-PBE) and the extermination of limited energy resources. So, searching for
2.40 [83] (NCPP-GGA-PBE +
SOC)
alternate ways is necessary, to save energy reservoirs and minimize the
3.43 [83] (NCPP-HSO06) emission of toxicants and harmful gas accountable for drastic climate
3.36 [83] (NCPP-HSO06 + SOC) changes and degradation of the environment [84,85]. The possible so­
lutions are solar energy conversion by using photovoltaic cells and TE
technology which relies on direct conversion of squadron heat into
structure K2PtCl6 has been studied by Ali et al. [79] using full-potential
useful electrical energy without using any moving parts and releasing
augmented plane wave (FP-LAPW) formalism as implemented in the
fullerenes and chlorofluorocarbons. The efficiency of a thermoelectric
Wien2K code and reported band-gap energy values of 2.01, 2.91, 2.71
material in any power generator or cooler depends on the dimensionless
and 3.30 eV for GGA with PBE, mBj, mBJ + SOC and HSE06, respec­
constant (ZT), with “S” as Seebeck coefficient, “σ’’ as electrical con­
tively. Moreover, the authors of Ref. [83] have computed the electronic
ductivity and “κ’’ designate thermal conductivity. To investigate the
band structures of K2SnCl6 using norm-conserving pseudopotential
thermoelectric response of the materials under investigation, we have
(NCPP) plane wave method as implemented in the ABINIT package.
plotted the thermal conductivity, Seebeck coefficient, electrical con­
Their findings reported band gap energies of 2.41 and 3.43 eV for PBE
ductivity and figure of merit (ZT) of these compounds in Figs. 5–13
and the Heyd–Scuseria–Ernzerhof (HSE06) hybrid functionals, respec­
respectively as a function of carrier concentration and chemical
tively. The experimental value of the band gap for Cs2SnCl6 is 3.9eV,
potential.
obtained by using direct gap-optical measurements [80,85]. On the
other hand, the conduction band minimum is found to be mixed with the
3.2.1. Thermal conductivity
valence band maximum for Cs2BCl6(B– – Ta, W) and K2BCl6(B– – Ta, W,
Thermal conductivity is the fundamental parameter of material. The
Mn, Mo, Os, Re, Ru, Ta, Tc) from the two methods, confirms the metallic
determination of k unveils the tendency of a thermoelectric. Manipu­
behavior of these materials and indicates the presence of conducting
lation of k has a drastic impact on materials’ thermoelectric performance

Fig. 3. Total density of states for A2BCl6.

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S. Berri Journal of Physics and Chemistry of Solids 170 (2022) 110940

Fig. 4. Projected density of states for A2BCl6.

and high-efficiency materials; the value of k must be minimum or compounds under consideration at 300 K is calculated in Table 3. From
minimized. The materials are two primary sources of thermal conduc­ Table 3, it is clear that K2SnCl6 has a more significant value of thermal
tivity in materials: I) electronic charge, which constitutes electronic conductivity in comparison to A2BCl6 (A = Cs, K and B= Se, Sn, Ta, Te,
thermal conductivity, and ii) lattice vibrations due to the vigorous mo­ Ti, W, Zr, Mn, Mo, Os, Pd, Pt, Re, Ru, Tc, W).
tion of atoms at their equilibrium sites. Since metals are characterized Thermal conductivity κ comprises two parts: the electronic part,
based on the abundance of free electrons, these free electrons are which includes the effect of electrons and holes present in the com­
responsible for the conduction of both electrical and thermal energies. pound, and the lattice part, based on phonons. The mathematical
While in semi-metals and semiconductors, heat transfer is carried by expression of this statement is given as κ = κe + κl. The Lattice thermal
both electrons and holes [86], as in k = κe + κl. For instance, metals conductivity (κL) for K2ABF6 is calculated by famous Slack’s model [87].
typically have high thermal conductivity and are very efficient at con­ Fig. 7 shows the deviation of κl as a function temperature. Fig. 7 show
ducting heat, while the opposite is true for insulating materials like that the κL of all compounds is decline with raise in temperature. This
Styrofoam. Correspondingly, high thermal conductivity materials are signifies that there is low phonon-phonon interaction at lesser temper­
widely used in heat sink applications, and low thermal conductivity atures and raises at high temperatures. Thermoelectric voltage increases
materials are used as thermal insulation. The reciprocal of thermal when two dissimilar materials are brought together at opposed tem­
conductivity is called thermal resistivity. The thermal conductivity κ for peratures. Voltage patterns are restricted when there is a temperature
A2BCl6 at three constant temperatures have been included in Fig. 5, differential between two materials. Increased thermoelectric voltage is a
according to carrier concentration; the thermal conductivity κ affects the sign of higher levels of efficiency when applied to a particular temper­
thermoelectric performance of a material inversely. We also remark that ature gradient. The halide perovskite has lattice thermal conductivity
thermal conductivity increases with increasing the temperature in both varying from 0.1 to 1 Wm− 1 K− 1 at 300 K which is significantly low as
alloys in the negative range of chemical potential; the maximum is compared to that of other two-dimensional materials like Cs2PtI6 [88],
localized in ~292.35, 322.82, 89.00, 42.45, 58.66, 190.92, 82.85, (Ca0.25Sr0.25Ba0.25RE0.25)TiO3 [89], CsSnBr3-xIx (x = 0, 0.5, 1, 2 and 3)
99.66, 102.58, 110.99, 188.24, 100.74, 60.88, 246.55, 70.68, 70.78, [90]. The low intrinsic thermal conductivity is combined effect of heavy
83.60 and 138.66 (W/ms) at 900 k for Cs2SeCl6, Cs2SnCl6, Cs2TaCl6, constituent elements and the low atomic coordination. The
Cs2TiCl6, Cs2WCl6, Cs2ZrCl6, K2MnCl6, K2MoCl6, K2OsCl6, K2PdCl6, Wiedemann-Franz law determines the relation of thermal conductivity
K2PtCl6, K2ReCl6, K2RuCl6, K2SnCl6, K2TaCl6, K2TcCl6, K2TiCl6 and with electrical conductivity given by LT = σ/κ with L=2.45X10 WΩ − 8
(L is the
K2
K2WCl6, respectively. − 5
Lorenz constant) [91]. σ/κ ratio gave the order value (10 ), making
The thermal conductivity versus temperature plots for A2BCl6 are these compounds a potential candidate for thermoelectric applications.
presented in Fig. 6 according to chemical potential. The graph shows
that the thermal conductivity for these compounds remains constant at 3.2.2. Seebeck coefficient
low temperatures. However, with the increase in temperature, thermal The Seebeck coefficient is the ratio of the voltage produced to the
conductivity for these compounds increases until the maximum tem­ temperature difference across the edge of the conductors, which are
perature is reached. The maximum thermal conductivity of the

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S. Berri Journal of Physics and Chemistry of Solids 170 (2022) 110940

Fig. 5. Fluctuation of electronic thermal conductivity κe concerning carrier concentration.

usually used to determine the majority carrier type and have an inverse value of S confirms holes as majority carriers, and the negative values of
relationship with electrical conductivity. The Seebeck coefficient of S govern electrons as majority carriers. It is also evident that S has the
A2BCl6 is calculated using the relation = V⁄ΔT [92]. The alteration of S highest peak at 300 K, decreasing at 600 and 900 K. This is due to the
with carrier concentration is plotted and profiled in Fig. 8. The positive reason that the semiconducting channel has insignificant carrier

6
S. Berri Journal of Physics and Chemistry of Solids 170 (2022) 110940

Fig. 6. Fluctuation of electronic thermal conductivity κe concerning chemical potential.

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S. Berri Journal of Physics and Chemistry of Solids 170 (2022) 110940

Table 3 K2MnCl6, K2MoCl6, K2OsCl6, K2PdCl6, K2PtCl6, K2ReCl6, K2RuCl6,


Electronic thermal conductivity κ, electrical conductivity σ, Seebeck coefficient K2SnCl6, K2TaCl6, K2TcCl6, K2TiCl6 and K2WCl6 at room temperature
S, and figure of merit ZT calculated at 300 K for A2BCl6 compounds. are 298.54 μV/K, 310.82 μV/K, 186.60 μV/K, 298.19 μV/K, 291.71
κ(W/mKs) σ(Ω− 1m− 1s− 1) S(μV/K) ZT μV/K, 311.17 μV/K, 290.75 μV/K, 293.18 μV/K, 299.02 μV/K, 291.74
Cs2SeCl6 111.19 1.82 × 107 298.54 0.998
μV/K, 286.37 μV/K, 291.33 μV/K, 298.54 μV/K, 287.83 μV/K, 288.12
Cs2SnCl6 114.05 1.71 × 107 310.82 0.994 μV/K, 291.72 μV/K, 294.16 μV/K and 300.17 μV/K, respectively.
Cs2TaCl6 43.75 0.69 × 107 186.60 0.993 The Seebeck coefficient (S) for A2BCl6 at three constant temperatures
Cs2TiCl6 22.47 0.35 × 107 298.19 0.998 has been included, as shown in Fig. 9 according to chemical potential. At
Cs2WCl6 30.50 0.49 × 107 291.71 0.996
300 K, both compounds of interest are remarked to have a big (S) in n-
Cs2ZrCl6 72.91 0.83 × 107 311.17 0.999
K2MnCl6 44.92 0.65 × 107 290.75 0.998 type carriers, diminishing with temperature, and Cs2SnCl6 shows a
K2MoCl6 51.53 0.83 × 107 293.18 0.993 larger S than A2BCl6 (A = Cs, K and B= Se, Ta, Te, Ti, W, Zr, Mn, Mo, Os,
K2OsCl6 151.32 0.77 × 107 299.02 0.998 Pd, Pt, Re, Ru, Tc, W) compounds. On the other hand, the Seebeck co­
K2PdCl6 47.82 0.69 × 107 291.74 0.991 efficient (S) of A2BCl6 decreases monotonously and very moderately
K2PtCl6 70.26 0.92 × 107 286.37 0.992
K2ReCl6 51.32 0.83 × 107 291.33 0.996
once the temperature is enhanced. A more significant value of Seebeck
K2RuCl6 38.22 0.58 × 107 298.54 0.996 coefficients has a single carrier, such as holes or electrons, which con­
K2SnCl6 111.68 1.16 × 107 287.83 0.998 tributes to conductivity. The Seebeck coefficient and carrier concen­
K2TaCl6 42.63 1.12 × 107 288.12 0.997 tration are inversely proportional, with a smaller Seebeck coefficient
K2TcCl6 42.33 1.10 × 107 291.72 0.994
illustrating a higher concentration and vice versa [93,94].
K2TiCl6 43.22 0.75 × 107 294.16 0.993
K2WCl6 66.41 1.04 × 107 300.17
3.2.3. Electrical conductivity
The electrical conductivity (σ) of conductors/metals is due to free
concentration at lower temperatures; as the temperature is increased, electrons, and in semiconductors, both electrons and holes are
the electron gets sufficient thermal energy and excited to the conduction accountable for electrical conduction. Electrical conductivity σ mea­
band, which results in a decrease in S. The Seebeck coefficient depends sures the flow of electronic charge in a material. Fig. 10 shows the
on the effective mass (me) of charge carriers, size and nature of band gap electrical conductivities for A2BCl6 as a function of charge carrier con­
according to the relation [92]. centration (n) at 300 K, 600 K, and 900 K, respectively. Negative values
of n represent n-type charge carrier concentrations, whereas positive
8π2 Kb2 * π 2/3
S= m T[ ] (2) values of n represent p-type charge carrier concentrations. Clearly, for
3eh2 3n
the n-type Cs2SnCl6 compound, the σ is significantly larger than that
On the other hand, the S of n-type A2BCl6 is negative, while that of A2BCl6 (A = Cs, K and B= Se, Ta, Te, Ti, W, Zr, Mn, Mo, Os, Pd, Pt, Re,
most p-type material curves is positive. For n-type A2BCl6, the absolute Ru, Tc, W) compounds. This is due to the higher electron mobility
value of S decreases when the temperature is augmented. At a low resulting from the smaller effective mass of electrons than holes. The σ
carrier concentration and for p-type A2BCl6, the total value of the See­ decreases with an increase in temperature. This is due to the increase in
beck coefficient decreases when the temperature is increased, which is the scattering of charge carriers with an increase in temperature.
due to the influence of the bipolar effect? The bipolar effect usually Fig. 11 presented the variation of electrical conductivity for A2BCl6
occurs in wide band gap semiconductors at high temperatures and according to chemical potential. From Fig. 11, it is clear that for
narrow band gap semiconductors at room temperature. Further, with Cs2SeCl6, Cs2SnCl6, Cs2TaCl6, Cs2TiCl6, Cs2WCl6, Cs2ZrCl6, K2MnCl6,
the increase in the carrier concentration, S becomes almost constant in K2MoCl6, K2OsCl6, K2PdCl6, K2PtCl6, K2ReCl6, K2RuCl6, K2SnCl6,
the p-type region. These figures show that the value of the Seebeck co­ K2TaCl6, K2TcCl6, K2TiCl6 and K2WCl6 have a slight decrease with in­
efficient for Cs2SeCl6, Cs2SnCl6, Cs2TaCl6, Cs2TiCl6, Cs2WCl6, Cs2ZrCl6, crease in temperature, whereas the highest value at 1.82 × 107, 1.71 ×

Fig. 7. Thermal conductivity κe for A2BCl6 was computed using BoltzTrap code.

8
S. Berri Journal of Physics and Chemistry of Solids 170 (2022) 110940

Fig. 8. The variations of the Seebeck coefficient of A2BCl6 concerning carrier concentration.

107, 0.69 × 107, 0.35 × 107, 0.49 × 107, 0.83 × 107, 0.65 × 107, 0.83 × electrical conductivity is comparable to those of other materials, such as
107, 0.77 × 107, 0.69 × 107, 0.92 × 107, 0.83 × 107, 0.58 × 107, 1.16 × HfS2 [95], AB and AA-Stacked Bilayer Graphene [96], Ba2Cd2X3 (X = As,
107, 1.12 × 107, 1.10 × 107, 0.75 × 107 and 1.04 × 107 (Ω− 1m− 1s− 1) at Sb) [97], CuAl(S1-xSex)2 [98], Mg2Si1-xPbx [99] and AB2(A = W, Mo;
300 K(See Table 3) and gradually decrease. The intrinsically high B–
– S, Se) [100].

9
S. Berri Journal of Physics and Chemistry of Solids 170 (2022) 110940

Fig. 9. The variations of the Seebeck coefficient of A2BCl6 chemical potential.

10
S. Berri Journal of Physics and Chemistry of Solids 170 (2022) 110940

Fig. 10. The variation of the electrical conductivity σ concerning carrier concentration.

11
S. Berri Journal of Physics and Chemistry of Solids 170 (2022) 110940

Fig. 11. The variation of the electrical conductivity σ concerning chemical potential.

3.2.4. Figure of merit what we saw for the Seebeck coefficient. The PDOS above (Fig. 4)
Efficiency is determined by the merit (Z) calculated as ZT = S2σT/κ. demonstrates that the tops of valence bands are primarily dominated by
The lattice thermal conductivity is essential to obtain the figure of merit 3p electrons of Cl atoms. Therefore, it is possible to modulate the hole
(ZT). The investigated curve of compounds (see Figs. 12 and 13) for this carrier concentration via Chlorine defect engineering without consid­
figure of merit ZT decreases by increasing the temperature, similar to erably influencing the valence band structure, thereby increasing the ZT

12
S. Berri Journal of Physics and Chemistry of Solids 170 (2022) 110940

Fig. 12. The calculated figure of merit (ZT) for A2BCl6 concerning carrier concentration.

13
S. Berri Journal of Physics and Chemistry of Solids 170 (2022) 110940

Fig. 13. The calculated figure of merit (ZT) for A2BCl6 concerning chemical potential.

value. The figure of merit ZT reaches a maximum of ~1.00 for A2BCl6 [101–103] compared to thermal transport studies. Theoretical calcula­
materials. The present results also indicate the maximum potential of tions have claimed that the other material could achieve ZT value equal
the A2BCl6 as a high-temperature thermoelectric material rather than to one for example CsPd0. 875Cr0. 125I3 [104], Ba3FeNb2O9 [105],
organics and hybrids; their best ZT values lie between 0.4 and 0.6 ABO3 (A = Cs, Rb and B= Ta, Nb) [106], BaSrMgB’O6 (B’ = Te, W)

14
S. Berri Journal of Physics and Chemistry of Solids 170 (2022) 110940

[107], Ba3MnNb2O9 [108] and Ba3CaTa2O9 [109] which increases [22] Q. Mahmood, M. Hassan, Osama A. Alamri, et al., Mater. Sci. Semicond. Process.
137 (2022), 106180.
their potential as good candidates for thermoelectric applications, in
[23] R. Ullah, M.A. Ali, A. Khan, G. Murtaza, A. Mahmood, S.M. Ramay, Mater. Res.
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4. Conclusion
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Cs2BCl6(B–– Se, Sn, Te, Ti, Zr) and K2BCl6(B= Pd, Pt, Sn) materials are [29] X. Qiu, B. Cao, S. Yuan, X. Chen, Z. Qiu, Y. Jiang, Q. Ye, H. Wang, H. Zeng, J. Liu,
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P. Padture, Joule 2 (2018) 558.
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transport properties from Boltzman transport theory. We examined their [33] M.A. Ali, T. Alshahrani, G. Murtaza, Mater. Sci. Semicond. Process. 27 (2021),
thermal conductivity κ, electrical conductivity σ, seebeck coefficient S 105728.
[34] G. Engel, Z. für Kristallogr. - Cryst. Mater. 90 (1935) 341.
and dimensionless figure of merit ZT. The alloys possess high figure of
[35] Y. Cai, W. Xie, H. Ding, Y. Chen, K. Thirumal, L.H. Wong, N. Mathews, S.
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Author statement [38] M. Faizan, S.H. Khan, G. Murtaza, A. Khan, A. Laref, Int. J. Mod. Phys. B 33
(2019), 1950072.
I’m one auther in the MS. [39] M. Faizan, S.H. Khan, A. Khan, A. Laref, G. Murtaza, Int. J. Mod. Phys. B 32
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[40] M.A. Ali, R. Ullah, S. Abdullah, M. Abbas Khan, G. Murtaza, A. Laref, Nessrin
Declaration of competing interest A. Kattan, J. Solid State Chem. 293 (2021), 121823.
[41] S. Berri, Acta Phys. Pol. 138 (6) (2020) 834.
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