Effect of Sulfur dopants atoms on the electronic and optical properties of Silver oxides from hybrid density functional theory

Abstract

The structural and electronic properties, as well as the stability of Ag₂O_1−xS_x (x = 0, 0.25, 0.5, 0.75 and 1) compounds have been investigated through first-principles calculation.The FP-LAPW method within theGGA-PBE, TB-mBJ and HSE06 functional approximations was chosen in the computational approach. The computed lattice constant for Ag₂O and Ag₂S was found to be consistent with the theoretical and experimental results. For electronic properties,the reproduction of the experimental band gap energy is seen with the hybrid-DFT functionalHSE06, compared to GGA-PBE and for TB-mBJ.In order to better understand the behavior of electronic states of Silver-based compounds, details of the electronic properties would be valuable. It is believed that changes of the Fermi level of a semiconductor will definitely affect its photocatalytic properties due to the contribution of strong hybridization between the O and S p states and Ag d states.From the optical results we demonstrate that the studied materials are important for optoelectronic devices because it exhibited a wide range of absorption spectra.