Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications

Chalcopyrites are ternary semiconductor compounds with successful applications in photovoltaics. Certain chalcopyrites well researched, yet others remain understudied despite showing promise. In this study, we use ab initio methods to study CuGaS2, AgGaS2, and CuGaSe2 a focus on their less studied solid solutions. We density functional theory (DFT) the effects that atomic configurations have properties of solution calculate optical absorption spectra using many-body perturbation theory. Our theoretical simulations predict excess Se solutions leads narrowing band gap broadening spectra. Obtained results show promise for possible photovoltaic applications, as developed methodology can be used further other promising chalcopyritic compounds.