First-principles study of structural, electronic and optical properties of AgSbO3 and AgSb0.78Se0.22O3 photocatalyst

Abstract

The electronic band structures, density of state, partial density of state, optical properties, and photocatalytic activities under visible light were investigated using first principle method for AgSbO3 crystal and Se doped. Using generalized gradient approximation based on the Perdew–Burke–Ernzerhof (PBE0), the band gap was found 0.301 eV. To recognize the character of photocatalyst activity, the optical properties were calculated. On the other hand, it was improved by using the doped of 0.22 portions Se metalloid in the crystals, its band gap was 0.16 eV whatever photocatalytic activity was increased. The second point is the optical properties as well as absorption, reflection, refractive index, conductivity, dielectric function, and loss function. After doping by Se with AgSbO3, the optical properties are regularly changed and increased the photocatalytic effect due to the hybridization of 4s, 3d and 4p orbitals of Se with 5s, 4d and 5p orbitals of Sb.