The DFT study of thermoelectric properties of CuInS<sub>2</sub>: A first principle approach
Ranjan Kr. Giri, Mitesh B. Solanki, Sunil H. Chaki, M.P. Deshpande
Abstract
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.