Etude théorique de l’évolution des propriétés physiques des matériaux chalcopyrites.

Abstract

In this study, we pay attention to electronic and optical properties of the CuGaSe2 compound as well as in the absence and under the application of hydrostatic pressure. This study is performed by first-principle calculations based density functional theory. Our work yielding within the mBJ potential and other approximations, provide improved theoretical prediction of both energy band gap value and optical quantities. The study provides also calculation of structural and thermodynamic properties. The analysis of investigated properties under low pressure, we found that the pressure promote the use of the CuGaSe2 compound for more photovoltaic applications.