Predictive Study of New Chalcopyrite ZnGeP2 for Photovoltaic Cells

Abstract

In this paper, we have accomplished a predictive study of structural, elastic, electronic and optic properties of chalcopyrite semiconductor ZnGeP₂. The calculations have been approvedusing generalized gradient approximation (GGA-PBE) to determine the potential for exchange and correlation via density functional theory (DFT) implemented in CASTEP code. The obtained results predict that the composite ZnGeP₂ behaves in, as a somewhat brittle and ductile,manner based on analysis of elastic constants and their derived parameters. Furthermore, our alloy has a direct bandgapof 1.269 eV, which is ideal for the solar light absorber.