A systematic approach to investigate electronic and optical property of CuGaS2 using DFT

Abstract

Present paper is a systematic analysis of electronic and optical properties of CuGaS2 ternary chalcopyrite semiconductor which having wide applications in area of optoelectronics. Complete knowledge of electronic structural behavior of these materials is a challenging part for researchers. All the calculations presented here are preformed using mBJ exchange correlation potential under density functional theory (DFT) framework and embodied in WIEN2K computer code. Our investigation indicates that CuGaS2 have direct band gap of 2.071eV and there absorption spectra shows good absorptive nature over wide solar spectrum range (0–5eV) which indicates suitability of this material in optoelectronic applications mostly in solar cell. All electronic and optical properties calculated in this paper poses good agreement with experimental result.