Transport Properties of Ternary KAlTe2 and KInTe2 Using Density Functional Theory

Abstract

The anisotropic ternary KAlTe₂ and KInTe₂ materials have been investigated using Density Functional Theory. The energy of these material is optimized to its ground state, and this data is subsequently compared with the current theoretical and experimental literature. Our results reveal that KAlTe₂ exhibits a direct band gap of 1.68 eV, while KInTe₂ demonstrates a calculated band gap of 0.931 eV. The semi classical Boltzmann method, implemented through the BoltzTraP package, was used to assess the key thermoelectric characteristics, including thermal conductivity, the Seebeck coefficient, figure of merit (ZT). The Seebeck coefficient is measured at -11.99 µV/K, whereas for the material KInTe₂, it ranges from 11.96 µV/K to 8.08 µV/K within the energy range of 0.00 eV to -0.02 eV. In the N-type region, the highest Seebeck coefficient values for KAlTe₂ and KInTe₂ materials are recorded -0.35 to -0.57 µV/K and 5.5 to 6.7 µV/K, respectivelyThe anisotropic ternary KAlTe₂ and KInTe₂ materials have been investigated using Density Functional theory. The energy of these material is optimized to its ground state, and this data is subsequently compared with the current theoretical and experimental literature. Our results reveal that KAlTe2 exhibits a direct band gap of 1.68 eV, while KInTe₂ demonstrates a calculated band gap of 0.931 eV. The semi classical Boltzmann method, implemented through the BoltzTraP package, was used to assess the key thermoelectric characteristics, including thermal conductivity, the Seebeck coefficient, figure of merit (ZT). The Seebeck coefficient is measured at -11.99 µV/K, whereas for the material KInTe₂, it ranges from 11.96 µV/K to 8.08 µV/K within the energy range of 0.00 eV to -0.02 eV. In the N-type region, the highest Seebeck coefficient values for KAlTe2 and KInTe2 materials are recorded -0.35 to -0.57 µV/K and 5.5 to 6.7 µV/K, respectively.