Structural, electronic, and optoelectronic properties of XYZ2 (X=Zn,Cd; Y=Si,Sn; Z=pnicogens) Chalcopyrite compounds: First-principles calculations

Abstract

Structural, optoelectronic and electronic characteristics of the semiconductor chalcopyrite XYZ2 (X=Zn, Cd; Y=Si, Sn; Z=P) are predicted using first-principleS calculations. The (PBE-GGA) is used for the geometrical relaxation whereas the (TB-mBJ) potential is used to determine the ground state properties. The bandgap decreases by substituting Si by Sn in XYP2. The calculated energy bandgap values exhibit good consistency with experimental evidence and prior theoretical findings. The d-states of Zn and Cd contribute greatly to the density of states in XSiP2, Sn-d states are predominant in the XSnP2. Given its great reflectivity in UV region makes XYP2 good candidate for photonic and optoelectronic devices.