Probing the effect of different exchange-correlation functionals on the optoelectronic features of chalcogenide compound Ag2O

The primary goal of this study is to investigate the effect different exchange-correlation functionals on optoelectronic and elastic properties Ag2O chalcogenide compound. For electronic structures optical spectra, Tran-Blaha modified Becke-Johnson approach combined with GGA GGA+U (mBJ-GGA-PBEsol mBJ-GGA-PBEsol+U, respectively) was used. available theoretical experimental data for bandgap energy were reported determine whether there a correlation our results. structure revealed that compound direct semiconductor at R-symmetry point 1.22 eV, which value agrees well values first time. constants also evaluated using IRelast package, mechanically stable. Finally, response systematically studied, it found exhibited excellent efficiency.