Computational study of Cu2ZnSn(X1−xTex)4 (X = S, Se) for optoelectronic applications

Abstract

The [Formula: see text], [Formula: see text] and [Formula: see text] and their alloys have been frequently investigated experimentally owing to their suitable bandgap for the solar cell applications. For the first time, density functional theory is applied to explore the structural, electronic and optical properties of [Formula: see text] and [Formula: see text] [Formula: see text]. The energy minimization procedure reveals that the Kesterite phase is stable compared to the Stannite structure. Lattice constants of the compounds are in good agreement with the previous experimental results. The alloys have direct bandgaps which decrease by increasing the concentration of Te. The chemical bonding among the cations and anion is dominantly covalent. Electronic bandgap dependent optical properties like absorption coefficient and optical conductivity are studied in detail. The materials show strong response in the visible region of energy spectrum indicating the usefulness of these materials for optoelectronic devices.