Search of chalcopyrite materials based on hybrid density functional theory calculation

Abstract

We computationally screened materials for photovoltaic applications based on hybrid density functional theory by assuming the chalcopyrite structure. Out of 96 materials, 14 materials were calculated to have a direct band gap between 0.6 eV and 2.0 eV, potentially applicable for photovoltaic applications. Materials with transition metals like Cr and Co were metallic, and those with Fe, Sc, and Y had indirect band gaps. Synthesis of 13 materials in experiments was reported, and the remaining one was thermodynamically unstable. Ag-containing compounds have lower stacking fault energy than Cu-containing compounds.