First-Principles Predictions of the Electronic, Optical and Thermoelectric Properties of the New Zintl-Phase Sr2CdAs2

In this paper, we report results of a detailed first-principles study of physical parameters related to electronic and thermoelectric properties of the ternary distrontium cadmium diarsenide Sr₂CdAs₂. This compound crystallizes in the orthorhombic space group, Cmc21 (No. 36, Z= 4). The equilibrium structural parameters are determined by CASTEP code, while the electronic structure and related properties are investigated using Wien2k package. The energy band structure Eg = 1.44 eV with a direct bandgap. The thermoelectric parameters are investigated using the semi-classical Boltzmann transport theory.