Density functional theory-based study of Cu2TiSnS4 and Cu2VSnS4 for photovoltaic applications

Abstract

Cu 2 ZnSnS 4 (CZTS) is a promising earth abundant and non-toxic intrinsic p-type semiconducting material. However, similar radii of Cu and Zn atoms facilitates formation of anti-site defects which degrade performance of CZTS solar cells. Thus, there is need to find an alternative to Zn to reduce cation disordering. In the present work, we fully replace Zn atoms in CZTS by Ti and V atoms and study the effects of the substitution on the band structure and stability of the alternative kesterite material using density function theory (DFT).