Deciphering the Role of Key Defects in Sb2Se3, a Promising Candidate for Chalcogenide-Based Solar Cells

Herein, we report a thorough investigation on Sb2Se3, a promising absorber material for photovoltaic applications, using state of the art quantum methods to understand the impact of defects on its electrical properties. The results show that despite a rather small stability domain, Sb2Se3 is easy to synthesize because there is no other possible stable competing binary phase in the Sb/Se system. Our calculations prove that formation of intrinsic …