Ab-initio study of Li based chalcopyrite compounds LiGaX 2 (X= S, Se, Te) in tetragonal symmetry: A class of future materials for optoelectronic applications

Structural, electronic, optical, and thermoelectric aspects of chalcopyrite LiGaX2 (X = S, Se and Te) compounds have been investigated by density functional theory (DFT) based Wien2k simulator. The optimized ground state parameters are calculated by Wu-Cohen generalized gradient approximation (WC-GGA) and electronic structures, which have been further improved by modified Becke-Johnson (mBJ) potential. Moreover, a comparative study is given...