First-principles calculations of structural, electronic, and optical properties for Ni-doped Sb2S3

Abstract

Antimony sulphide (Sb2S3) is a potential candidate for alternative material in solar cell application. The structural, electronic, and optical properties of Ni doped Sb2S3 were calculated using full potential linear augmented plane wave (FP-LAPW) based on popular density-functional theory (DFT). The equilibrium lattice parameters have been calculated using Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (PBE-GGA). The band structure and density of state for Ni-doped Sb2S3 have been determined using Tran Blaha modified Becke-Johnson (TB-mBJ) potential. Our results indicate that Ni doped Sb2S3 has lower band gap energy compare to pure-Sb2S3. The optical properties of Ni-doped Sb2S3 such as absorption coefficient, reflectivity, refractive index, energy-loss function and extinction coefficient are presented. The results demonstrate that Ni-doped Sb2S3 has higher optical absorption coefficient in the visible region than pure-Sb2S3 which is good for optoelectronic applications.