Structural, elastic, electronic, bonding, and optical properties of BeAZ(2) (A = Si, Ge, Sn; Z = P, As) chalcopyrites

Abstract

A first principles density functional theory (DFT) technique is used to study the structural, chemical bonding, electronic and optical properties of BeAZ(2) (A = Si, Ge, Sn; Z = P, As) chalcopyrite materials. The calculated parameters are in good agreement with the available experimental results. The lattice constants and the equilibrium volume increased as we moved from Si to Ge to Sn, whereas the c/a and internal parameters u decreased by shifting the cation from P to As. These compounds are elastically stable. An investigation of the band gap using the WC-GGA, EV-GGA, PBE-GGA and mBJ-metaGGA potentials suggested that BeSiP2 and BeSiAs2 are direct band gap compounds, whereas BeGeP2, BeGeAs2, BeSnP2, BeSnAs2 are indirect band gap compounds. The energy band gaps decreased by changing B from Si to Sn and increased by changing the anion C from P to As. The bonding among the cations and anions is primarily ionic. In the optical properties, the real and imaginary parts of the dielectric functions, reflectivity and optical conductivity have been studied over a wide energy range.