Thermoelectric properties of CdTe materials: DFT study

Abstract

In this paper we have investigated the thermoelectric (TE) properties of metal chalcogenides like CdTe material using first principles plane wave pseudo potential method as implemented in the Quantum Espresso package. Boltzmann transport equation also implemented. The negative value of Seebeck Coefficient graph shows that the n-type semiconductor indicates that the conduction is due to electrons. The electrical conductivity of the following material decreases with an increase in temperature due to increase in thermal conductivity. In this paper we have calculated Seebeck Coefficient, electricaland thermal conductivity. The dimensionless Figure of Merit (ZT) is increasing with temperature and the maximum value is 0.65 at 800K.