Bi-doped Sb2S3 for low effective mass and optimized optical properties

Abstract

Crystal structures, electronic and optical properties of antimony sulfide (Sb₂S₃) doped by Bi substituting Sb were calculated using a first-principles approach. The effective masses of electrons and holes can be reduced via site-dependent Bi-incorporation, leading to variation of the band dispersion by tuning chemical bond lengths and bond angles. 1.25 at% Bi-doped Sb₂S₃ shows the optimized optical properties. These theoretical results are in good agreement with experimental observations.