Stability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS2: A hybrid density functional theory analysis

Abstract

Cu based I-III-VI2 materials have received much attention due to their utility in solar cell applications. The vast majority these studies have focused on materials with group IIIA cations as the trivalent metal. In this study we utilize the screened hybrid exchange functional, HSE06, to investigate the stability of CuScS2 in the crystal structures of all the other I-III-VI2 materials, and find that it preferentially forms in its own unique structure. We analyze the electronic structure and optical properties of CuScS2 and in light of this discuss its semiconducting ability.