Electronic Thermal Conductivity Research Articles

Strain induced modulations in the thermoelectric properties of 2D SiH and GeH monolayers: insights from first-principle calculations

The present paper is primarily focused to understand the strain driven alterations in thermoelectric (TE) properties of two-dimensional SiH and GeH monolayers from first-principle calculations. Electronic band structures and the associated TE properties of the compounds under ambient and external strains have been critically unveiled in terms of Seebeck coefficients, electrical conductivities, power factors and electronic thermal conductivities. The phonon dispersion relations have also been investigated to estimate the lattice thermal conductivities of the systems. The TE figure of merits of SiH and GeH monolayers under ambient and external strains have been explored from the collective effects of their Seebeck coefficients, electrical conductivities, electronic and lattice thermal conductivities. The present study will be helpful in exploring the strain induced TE responses of SiH and GeH compounds which in turn may bear potential applications in clean and global energy conservation.

Observation of nonvolatile magneto-thermal switching in superconductors

Applying a magnetic field to a solid changes its thermal-transport properties. Although such magneto-thermal-transport phenomena are usually small effects, giant magneto-thermal resistance has recently been observed in spintronic materials and superconductors, opening up new possibilities in thermal management technologies. However, the thermal conductivity conventionally changes only when a magnetic field is applied due to the absence of nonvolatility, which limits potential applications of thermal switching devices. Here, we report the observation of nonvolatile thermal switching that changes the electron thermal conductivity when a magnetic field is applied and retains the value even when the field is turned off. This unconventional magneto-thermal switching arises in commercial Sn-Pb solders and is realized by phase-separated superconducting states and resultant nonuniform magnetic flux distributions. This result confirms the versatility of the observed phenomenon and aids the development of active solid-state thermal management devices.

Modelling thermal energy transfer in a femtosecond pulsed laser ablation of metal using a coupled spring-mass oscillator

Femtosecond pulsed laser ablation (fs-PLA) is an interesting yet complicated field of study especially for undergraduate students entering the field. Hence, a bridging concept using classical and mechanical analog will be helpful. In this paper, we modelled the thermal energy transfer between electron and lattice system in a fs-PLA of metal described by two temperature model (TTM) using a coupled spring-mass oscillator. This was achieved by providing correspondence of TTM parameters to the coupled spring-mass oscillator, with temperature as position, electron thermal conductivity as coefficient of friction, electron-phonon coupling factor as spring term, electron/lattice heat capacity as the mass m 1/m 2 respectively, and laser source term as the driving force. The thermophysical properties considered are temperature dependent leading to position dependent parameters of coupled spring-mass oscillator. Results showed that the coupled spring-mass oscillator exhibit many behavior similar to the TTM. Additionally, maximum positions achieved by m 2 behave similarly with maximum lattice temperature after achieving certain threshold value. However, many features of TTM such as spatial dependence and crater formation are not observed in the coupled spring-mass oscillator. Despite its limitation, the coupled spring-mass oscillator model was able to represent many features of the thermal energy transfer of fs-PLA, and could be an easy and useful model in understanding fs-PLA.

Barrier Inhomogeneity of Pt/GaN Junctions with a Low-Temperature ALD Grown ZnO Interlayer

Semiconducting GaN can realize high performance electronic and power devices owing to its high electron mobility and thermal conductivity where good metal-semiconductor contact is prerequisite. In this work, using thermal atomic layer deposition (ALD), ZnO interlayer was grown at 80°C on GaN and the Pt/ZnO/GaN heterojunctions were electrically characterized. The analyses on the current–voltage (I–V) and capacitance (C–V) data showed that the forward I–V conduction was involved with the inhomogeneous Schottky barrier. The higher density of interface states from I–V data than that from C–V data was attributed to nonuniform distribution of interface states. In addition, high density of interface states caused localized high electric field, caused higher Poole Frenkel emission coefficients than the theoretical one.

Mechanism of Beam-Plasma Discharge Development in the Gas Dynamic Trap

The work studies how a plasma discharge in the Gas Dynamic Trap (GDT) is ignited in a volume significantly exceeding the volume of the injected electron beam. This property of a beam-plasma discharge makes it attractive to use relatively low-power electron beams to create starting plasma in open traps with parameters sufficient for its further effective heating by the neutral injection. Despite the fact that effective ionization of plasma far beyond the electron beam in open traps has been observed experimentally for more than 60 years, the detailed mechanism of this phenomenon is still not clear. Particularly many questions arise in regimes that are implemented in such large fusion facilities as GDT, where the relaxation length of the beam turns out to be significantly less than the length of the trap, and the turbulence excited by the beam is localized near the entrance magnetic mirror. Based on recent experiments [E.I. Soldatkina et al. Nucl. Fusion 62, 066034 (2022)], we have proposed a scenario for the development of a discharge in GDT, according to which a compact region of intense plasma turbulence first rapidly expands radially, ionizing the gas outside the beam tube in the vicinity of a magnetic mirror, and then a slower ionization process begins in the rest trap volume both due to the tail of suprathermal particles that are formed in the turbulence zone, and due to thermal electrons that receive energy from the pumping region via the longitudinal electron thermal conductivity. To assess how well this scenario explains the experimentally observed dynamics of plasma density growth in different parts of the facility, we carry out particle-in-cell simulations of the radial expansion of the turbulence zone and propose a simplified model of impact ionization in the entire volume of the trap by both thermal and suprathermal electrons.

Unveiling the temperature-dependent thermoelectric properties of the undoped and Na-doped monolayer SnSe allotropes: a comparative study

Motivated by the excellent thermoelectric (TE) performance of bulk SnSe, extensive attention has been drawn to the TE properties of the monolayer SnSe. To uncover the fundamental mechanism of manipulating the TE performance of the SnSe monolayer, we perform a systematic study on the TE properties of five monolayer SnSe allotropes such as α-, β-, γ-, δ-, and ε-SnSe based on the density functional theory and the non-equilibrium Green’s functions. By comparing the TE properties of the Na-doped SnSe allotropes with the undoped ones, the influences of the Na doping and the temperature on the TE properties are deeply investigated. It is shown that the figure of merit ZT will increase as the temperature increases, which is the same for almost all the Na-doped and undoped cases. The Na doping can enhance or suppress the ZT in different SnSe allotropes at different temperatures, implying the presence of the anomalous suppression of the ZT. The Na doping induced ZT suppression may be caused basically by the sharp decrease of the power factor and the weak decrease of the electronic thermal conductance, rather than by the decrease of the phononic thermal conductance. We hope this work will be able to enrich the understanding of the manipulation of TE properties by means of dimensions, structurization, doping, and temperature.

Investigations on the electronic, optical, thermoelectric and thermodynamic properties of quaternary coinage metal HgSeBr: a DFT study

In the present study, we examine the structural, electronic, optical, thermodynamic, and transport properties of CuHgSeBr, a mercury chalcogenide halide of coinage metals. Employing the FP-LAPW method via first principles calculations in the WIEN2k code, we investigate various properties including band structure, density of states, lattice constants, Debye temperature, and effective mass. CuHgSeBr manifests as an indirect bandgap semiconductor with a measure of 0.808 eV. Optical assessments using dielectric constants reveal its pronounced absorption of photons in the ultraviolet spectrum according to the ε 2 spectra. Furthermore, we present findings on electronic and lattice thermal conductivity, binding energy, and figure of merit. Notably, our calculations indicate a figure of merit of 0.226 at 300 K and 0.556 at 800 K, indicating CuHgSeBr’s potential as a valuable material for thermoelectric devices within industrial applications. Importantly, these detailed properties of CuHgSeBr have not been previously documented, underscoring the significance of this comprehensive research, which could guide future theoretical explorations aimed at identifying alternative materials with similarly intriguing properties.

Alloying-Induced Structural Transition in the Promising Thermoelectric Compound CaAgSb.

AMX Zintl compounds, crystallizing in several closely related layered structures, have recently garnered attention due to their exciting thermoelectric properties. In this study, we show that orthorhombic CaAgSb can be alloyed with hexagonal CaAgBi to achieve a solid solution with a structural transformation at x ∼ 0.8. This transition can be seen as a switch from three-dimensional (3D) to two-dimensional (2D) covalent bonding in which the interlayer M-X bond distances expand while the in-plane M-X distances contract. Measurements of the elastic moduli reveal that CaAgSb1-xBix becomes softer with increasing Bi content, with the exception of a steplike 10% stiffening observed at the 3D-to-2D phase transition. Thermoelectric transport measurements reveal promising Hall mobility and a peak zT of 0.47 at 620 K for intrinsic CaAgSb, which is higher than those in previous reports for unmodified CaAgSb. However, alloying with Bi was found to increase the hole concentration beyond the optimal value, effectively lowering the zT. Interestingly, analysis of the thermal conductivity and electrical conductivity suggests that the Bi-rich alloys are low Lorenz-number (L) materials, with estimated values of L well below the nondegenerate limit of L = 1.5 × 10-8 W Ω K-2, in spite of the metallic-like transport properties. A low Lorenz number decouples lattice and electronic thermal conductivities, providing greater flexibility for enhancing thermoelectric properties.

The Remarkable Role of Indium in Synergistically Optimizing Carrier Concentration and Phase Distribution of AgCuTe-Based Materials.

Carrier regulation has proven to be an effective approach for optimizing the thermoelectric performance of materials. One common method to adjust the carrier concentration is through element doping. In the case of AgCuTe-based materials, it tends to form with cation vacancies, resulting in a high hole concentration and complex phase composition at low temperatures, which also hinders material stability. However, this also offers additional opportunities to manipulate the carrier concentration. In this study, the improved performance of AgCuTe through indium doping is reported, which leads to a reduction in hole concentration. In combination with a significant increase in the effective mass of the carriers, the enhanced Seebeck coefficient is also realized. Particularly, a notable improvement in power factor is observed in the hexagonal phase near room temperature. Furthermore, a lower electron thermal conductivity is achieved, contributing to an average figure of merit value of ≈1.21 (between 523 and 723K). Additionally, the presence of indium inhibits the formation of the second phase and ensures a homogeneous phase distribution, which reduces the instability arising from phase transition. This work significantly enhances the potential of AgCuTe-based materials for low to medium-temperature applications.

Defect engineering and alloying strategies for tailoring thermoelectric behavior in GeTe and its alloys

GeTe exhibits excellent p-type medium-temperature thermoelectric properties with low toxicity and good mechanical characteristics, making it highly promising for development in the thermoelectric field. However, GeTe is prone to producing Ge vacancies, leading to high p-type carrier concentration, which results in elevated electronic thermal conductivity and a low Seebeck coefficient. This study systematically analyzes intrinsic and extrinsic defects in GeTe and its alloys, focusing on reducing p-type carrier concentration through first-principles calculations. The results reveal that substituting Ge-sites with Bi (BiGe) yields lower donor defect formation energy, effectively reducing p-type carrier concentration of GeTe and its alloys compared to other elemental doping. Additionally, alloying with certain elements, such as Pb, proves favorable for decreased p-type carrier concentration due to lowered energy levels of valence band maximum (VBM). Inspired by this, screening divalent elements for alloying on Ge-sites reveals that Sr, Ba, Eu, and Yb substantially reduce the VBM of GeTe. Further calculations for Ba and Yb-alloyed GeTe confirm changes in formation energies for donor (favorable) and acceptor (unfavorable) defects. Our work provides a systematic investigation of intrinsic and various extrinsic doping defects in GeTe and its alloys, shedding light on possible strategies of optimizing carrier concentration in these compounds.

Nonbonding Electron Delocalization Stabilizes the Flexible N8 Molecular Assembly.

Electron delocalization has an important impact on the physical properties of condensed materials. However, the L-electron delocalization in inorganic, especially nitrogen, compounds needs exploitation to improve the energy efficiency, safety, and environmental sustainability of high-energy-density materials (HEDMs). This Letter presents an intriguing N8 molecule, ingeniously utilizing nitrogen's L-electron delocalization. The molecule, exhibiting a unique lollipop-shaped conformation, can fold at various angles with very low energy barriers, self-assembling into environmentally stable, all-nitrogen crystals. These crystals demonstrate unparalleled stability, high energy density, low mechanical sensitivity, and optimal electronic thermal conductivity, outperforming existing HEDMs. The remarkable properties of these designed materials are attributed to two distinct delocalized systems within nitrogen's L-shell: π- and lone pair σ-electrons, which not only stabilize the molecular structure but also facilitate interconnected 3D networks of intermolecular nonbonding interactions. This work might pave the way to the experimental synthesis of environmentally stable all-nitrogen solids.

Composite of carbon dots and TiNiSn thermoelectric materials: Initial investigation on the electrical and thermal transport properties.

TiNiCu0.025Sn0.99Sb0.01 is prepared using microwaves. However, an ultra-high electrical conductivity and electronic thermal conductivity are obtained by interstitial Cu and Sb doping, which could not effectively improve the ZT value. We introduce carbon dots (CDs) as a nano-second phase by ball milling to simultaneously optimize the thermoelectric properties. To our best knowledge, this is the first report on half-Heusler/CDs composites. Experimental results show that the introduction of nano-CDs optimizes the carrier concentration and mobility and dramatically improves the Seebeck coefficient through the energy filtering effect. The nano-CDs introduce more point defects, inhibit the grains growth, and form a specific carbon solid solution second phase in the matrix. The lattice thermal conductivity is reduced to the same level as TiNiSn at 1.96Wm-1K-1 through the synergistic effect of point defects and phase and grain boundaries scattering, and the ZT value reaches a maximum of 0.63 at 873K.

First-principles calculations to investigate thermoelectric efficiency of β-In2S3 under pressure for renewable energy sources

The effect of hydrostatic pressure and temperature on thermoelectric properties of Indium sulfide (β-In2S3) in the tetragonal crystal structure is studied using the first principal calculations and the full potential-linearized augmented plane wave (FP-LAPW) method. The Pedrew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), local density approximation (LDA) and Tran and Blaha modified Becke-Johnson (TB-mBJ) potential are used for calculation of exchange–correlation potentials. Calculated indirect bandgaps are 0.95, 1.17, and 2.19 eV by LDA, PBE-GGA, and TB- mBJ approximations. Obtained bandgap by TB-mBJ approximation is in good agreement with the experimental result. Calculated density of state spectra show the p orbital of S atoms have significant contribution near the Fermi level. The thermoelectric properties of β-In2S3 under pressure like the Seebeck coefficient SC, the electronic thermal conductivity κe, the electrical conductivity σ, the figure of merit ZT, the electronic specific heat CT,μ and Pauli magnetic susceptibility χT,μ are also calculated. As a result, ZTmax of 0.48 (at 500 K) and 0.41 (at 300 K) are obtained for β-In2S3 at zero pressure. The value of SC for p-type carrier was higher than that of n-type one for β-In2S3. By increasing temperature, electronic thermal conductivity increases but there is no change in electrical conductivity and it remains constant at all temperatures. The maximum values of electronic specific heat and Pauli magnetic susceptibility at zero pressure and room temperature are calculated about 17.168 (J/mol K) and 10.3 × 10−9 (m3/mol), respectively. The electronic specific heat increases with increasing temperature. According to the Curie-Weiss law, the Pauli magnetic susceptibility decrease with increasing temperature. Due to the low lattice thermal conductivity, suitable figure of merit ZT and wide band gap of β-In2S3 have possibilities of applications in the thermoelectric renewable energy sources and solar cells devices.

Effect of Starting Powder Particle Size on the Thermoelectric Properties of Hot-Pressed Bi0.3Sb1.7Te3 Alloys.

P-type Bi0.3Sb1.7Te3 polycrystalline pellets were fabricated using different methods: melting and mechanical alloying, followed by hot-press sintering. The effect of starting powder particle size on the thermoelectric properties was investigated in samples prepared using powders of different particle sizes (with micro- and/or nano-scale dimensions). A peak ZT (350 K) of ~1.13 was recorded for hot-pressed samples prepared from mechanical alloyed powder. Moreover, hot-pressed samples prepared from ≤45 μm powder exhibited similar ZT (~1.1). These high ZT values are attributed both to the presence of high-density grain boundaries, which reduced the lattice thermal conductivity, as well as the formation of antisite defects during milling and grinding, which resulted in lower carrier concentrations and higher Seebeck coefficient values. In addition, Bi0.3Sb1.7Te3 bulk nanocomposites were fabricated in an attempt to further reduce the lattice thermal conductivity. Surprisingly, however, the lattice thermal conductivity showed an unexpected increasing trend in nanocomposite samples. This surprising observation can be attributed to a possible overestimation of the lattice thermal conductivity component by using the conventional Wiedemann-Franz law to estimate the electronic thermal conductivity component, which is known to occur in nanocomposite materials with significant grain boundary electrical resistance.

Structural, magnetic, electronic, optical and thermoelectric properties of the new CrEuAu2 compound

First-principles calculations have been used to determine the properties of the new CrEuAu2 alloy by using the GGA + SOC + U approach. We deduced and discussed the structural, electronic, optical, magnetic, and thermoelectric characteristics of the CrEuAu2 compound. The structural analysis revealed the stability of CrEuAu2 in the ferromagnetic state. Regarding electronic and magnetic attributes, our calculations established that the CrEuAu2 compound exhibits a metallic nature. The optical properties such as the absorption coefficient, the electron energy loss, the extinction coefficient, the refractive index, the real and imaginary part of the optical conductivity, and the real and imaginary part of the dielectric tensor. To complete this study, we examined the thermoelectric properties of the CrEuAu2 material. The Seebeck coefficient, the electrical conductivity, the electronic thermal conductivity, and the lattice thermal conductivity have been examined.

Enhanced Thermoelectric Properties in Highly Co-Doped Bi2Se3 by Density-of-State Effective Mass Increase

Bi2Se3 alloys are promising thermoelectric materials for use at near room temperature. In this study, we investigated the thermoelectric transport properties of Co-doped Bi2Se3, Bi2−xCoxSe3 (x=0, 0.03, 0.06, 0.09, and 0.12) polycrystalline alloys. The electrical conductivity of Bi2Se3 increased with Co doping as the electron concentration increased. The power factor increased by 83% (1.17 mW/mK2) with the Co doping compared with 0.64 mW/mK2 for pristine Bi2Se3 at room temperature. The density-of-states effective mass significantly increased to 0.30 m0 (free electron mass) by high Co doping of x =0.12 compared to 0.14 m0 for pristine Bi2Se3. The total thermal conductivity of the Co-doped samples increased owing to the increase in electronic thermal conductivity, despite the systematic decrease in the lattice thermal conductivity caused by Co doping due to additional phonon scattering. Nevertheless, an enhancement in zT was observed for all the Co-doped samples. The maximum zT value of 0.39 in highly Co-doped Bi1.88Co0.12Se3 is observed at 520K, which is 18% higher than that of pristine Bi2Se3. The zT value of the Co-doped sample could be further increased with the decrease in carrier concentration, which could be attained with the decrease in total thermal conductivity owing to the decreased electronic thermal conductivity while maintaining a high power factor originating from the increased effective mass.

First principle calculation of thermoelectric transport performances of new dual transition metal MXene

The quantum restriction effect of charge carriers in two-dimensional materials can significantly improve their power factors. MXene, as a new type of two-dimensional double transition metal material, has attracted extensive attention due to thermoelectric properties, and higher controllability than single transition metal MXene, which has potential applications in thermoelectric devices. In this work, new two-dimensional monolayer double transition metal MXene, i.e. TiZrCO<sub>2</sub> and VYCO<sub>2</sub>, are designed and their stabilities, electronic and thermoelectric properties are studied by the first principles and Boltzmann transport theory. It has been shown that both are indirect bandgap semiconductors with mechanical, thermodynamic and kinetic stability, and their thermoelectric properties (Seebeck coefficients, electrical and electronic thermal conductivities and lattice thermal conductivities) in a temperature range from 300 K to 900 K are studied. For the optimal carrier concentration at 300 K, the p-type TiZrCO<sub>2</sub> power factor is 11.40 mW/(m·K<sup>2</sup>), much higher than that of n-type one, and the VYCO<sub>2</sub> power factor of p-type (2.80 mW/(m·K<sup>2</sup>)) and n-type (2.20 mW/(m·K<sup>2</sup>)) are similar to each other. At 300 K, TiZrCO<sub>2</sub> and VYCO<sub>2</sub> have low lattice thermal conductivities of 5.08 W/(m·K) and 3.22 W/(m·K), respectively, and the contributions of optical phonon to the lattice thermal conductivity are both about 30%, i.e. 2.14 W/(m·K) and 1.09 W/(m·K) at 900 K, respectively. At the same time, it is found that at 300 K, when the material sizes of TiZrCO<sub>2</sub> and VYCO<sub>2</sub> are within 12.84 nm and 5.47 nm respectively, their lattice thermal conductivities are almost unchanged, and can be adjusted by adjusting the compositions. At 900 K, the thermoelectric value of p-type TiZrCO<sub>2</sub> and VYCO<sub>2</sub> reach 1.83 and 0.93, respectively, which are better than those of n-type, 0.23 and 0.84. The double transition metals MXene TiZrCO<sub>2</sub> and VYCO<sub>2</sub> have better thermoelectric properties than the single transition metal MXene (such as Sc<sub>2</sub>C(OH)<sub>2</sub>, <i>ZT</i> = 0.5), and have the potential applications in new thermoelectric materials with excellent comprehensive properties. A set of calculation methods used in this paper can also provide some reference for exploring the thermoelectric properties of a new double transition metal element MXene.

A first-principles study on the promising thermoelectric properties of SnX (X = S, Se, Te) compounds.

SnSe has emerged as an outstanding thermoelectric material due to its exceptional performance. In this study, first-principles calculations are employed to investigate the thermoelectric properties of materials within the SnX family, where X can be either S, Se, or Te. Initially, we assessed the stability of SnX (X = S, Se, Te). We found that SnS exhibits better mechanical and thermal stability than SnSe and SnTe. We then conduct phonon and electronic transport analysis. Following the general rule that heavier atoms have lower thermal conductivity, SnTe demonstrates lower thermal conductivity due to its low group velocity compared with SnS and SnSe. Regarding electrical transport properties, the band gaps for SnS, SnSe, and SnTe are 0.56, 0.54, and 0.35 eV, respectively. Notably, the small band gap and higher degeneracy in its band valleys for SnTe make it more effective for achieving a high power factor. The maximum ZT values are determined to be 1.41, 1.41, and 1.87 for SnS, SnSe, and SnTe, respectively. Remarkably, ZTmax of SnTe exceeds that of SnSe by 32.6%. Overall, the results clearly demonstrate that SnTe exhibits superior thermoelectric properties compared to SnSe and SnS. This study provides valuable insights into the electronic structure, thermal conductivity, and mechanical and thermal stability of materials within the SnSe family, such as SnS or SnTe, without the need for extensive and costly experimental work.

A twist for tunable electronic and thermal transport properties of nanodevices.

Twisted graphene-layered materials with nonzero interlayer twist angles (θ) have recently become appealing, as they exhibit a range of attractive physical properties, which include a Mott insulating phase and superconductivity. In this study, we consider nanodevices constructed from zigzag graphene nanoribbons with a top rectangular benzenoid [6,3]-flake. Using density functional theory and a non-equilibrium Green's function approach, we explore how the electronic and thermal transport properties in such nanodevices can be tuned through a twist of the top flake by an angle 0° ≤ θ ≤ 8.8° for different stacking configurations. We found a strong dependency of the electronic structure on the stacking type, as well as on the twisting regime, specifically in AA-stacking devices. Electron and hole van Hove singularities (vHSs), which originate, respectively, from the flatness of the top of the valence band for the minor-spin component and the bottom of the conduction band for the major-spin component, are found very close to the Fermi level in the density of states and electronic transmission spectra of AA-stacking devices with a twist angle of 1.1°. We establish that these vHSs in AA-1.1° devices are stable at higher temperatures and, with the increased number of available states, lead to larger values of electron thermal conductivity and finally total thermal conductivity in AA-1.1°. Our work highlights the essential role of twisting and stacking for the fabrication of nanoscale charge and heat switches and spurs future studies of twisted layered structures.

Structural, electronic and thermoelectric properties of boron phosphorous nitride B2PN via first principles study.

A theoretical study of monolayer boron phosphorous nitride (B2PN) is performed to explore its electronic and thermoelectric properties. The thermodynamic stability is determined by the formation energy of a monolayer. The dynamic stability is obtained from the phonon dispersion curve. We performed an AMID simulation to ensure the thermal stability and found that our material is thermally stable at 700 K. The system possesses direct band gaps of 0.25 eV and 0.4 eV with Perdew-Burke-Ernzerhof (PBE) and hybrid functional (HSE), respectively. The Seebeck coefficient is found to be the same in both directions, and the maximum value is 1.55 mV K-1. The relaxation time is found to be longer for the hole-doped system than the electron-doped system. It is observed that electrical conductivity is greater for hole-doped system in both directions, and a similar trend is observed for electronic thermal conductivity. We found that the lattice thermal conductivity of our systems is anisotropic. The lattice thermal conductivity along the Y-direction is greater than that in the X-direction. The calculation performed for the figure of merit (ZT) reveals that the system has a high ZT of 1.14 for a hole-doped system. The figure of merit makes the system a promising candidate for potential thermoelectric device applications.