The DFT study of thermoelectric properties of CuInS2: A first principle approach

Abstract The generalised gradient approximation (GGA) and ultrasoft pseudopotential (US PP) methods to the function of Perdew-Burke-Ernzerhof (PBE) approach are utilised for density functional computation of CuInS 2 . It enables the prediction of thermoelectric characteristics, including Seebeck coefficient, thermal conductivity, electrical conductivity, magnetic susceptibility, specific heat, power factor and figure of merit by semi-classical Boltzmann approach. At 800 K, the highest magnitude of Seebeck coefficient is estimated as 6.91× 10 -5 V·K -1 . The maximum figure of merit (zT) is predicted as 1.04 × 10 -4 at 800 K. Findings from this study suggest that CuInS 2 has prospective to be used in the thermoelectric power generating sector.