Structural, Vibrational, and Electronic Properties of Trigonal Cu2SrSnS4 Photovoltaic Absorber from First-Principles Calculations

In the search for sustainable alternate absorber materials for photovoltaic applications, the family of chalcogenides provide a promising solution. While the most commonly studied Cu2ZnSnS4 based kesterite solar cells seem to have intrinsic drawbacks such as low-efficiency arising from defects and anti-disorder in the Cu-Zn sites, substituting other elements in the Cu/Zn sites have been considered. In this direction, Cu2(Ba,Sr)SnS4 provide an interesting alternative as they possibly help limit the intrinsic anti-site disorder in the system which is of primary concern with regard to efficiency loses. In this study, we report the structural, vibrational, and electronic properties of trigonal structured Cu2SrSnS4 quarternary system computed from first-principles density functional theory paving way for further characterization and analysis within this class of materials.