First-principles predictions: exploring semiconductor properties of BeXAs2 (X=Ge and Sn) for photovoltaic applications

Abstract

In the course of this investigation, we performed ab initio calculations. The investigation systematically explored the physical features of chalcopyrite-phase BeXAs2 (X=Sn and Ge). Total energy calculations incorporated the Wu-Cohen generalized gradient approximation (WC-GGA) [1] to consider the exchange-correlation potential. The analysis of band structures employed the modified Becke Johnson (mBJ) [2] potential approximation, renowned for its effectiveness in addressing concerns related to band gaps. The optical properties of these materials were further elucidated through the determination of the dielectric function and absorption coefficient. The analysis of electronic and optical characteristics underscores the potential applications of BeXAs2 compounds in photonics, optoelectronics, and photovoltaics. Notably, the results exhibit strong agreement with both prior theoretical investigations and experimental data.