Structural, electronic, optical properties and molecular dynamics study of WO3 W0.97Ag0.03O3 and W0.94Ag0.06O3 photocatalyst by the first principle of DFT study

Abstract

This study examined the theoretical impact and modelling of photocatalyst, WO3, on organic pollutant and wastewater treatment. The electronic band structures, total density of state, all optical properties, and photocatalytic activities under UV or visible light were investigated by using first principle method for WO3 and Ag doped by 3% and 6%. In order to calculate band gap, generalized gradient approximation (GGA) based on Perdew- Burke- Ernzerhof (PBE) was used. The band gap for WO3 was found 2.03eV. To recognize the character of photocatalyst activities, the optical properties were investigated and calculated. For obtaining better value in band gap, 3% and 6% Ag were doped; found 0.227eV and 0.171 eV, respectively. Concurrently, optical properties, absorption, refection, refractive index, conductivity, dielectric function and loss function were calculated. Having doped Ag with WO3, the optical properties had changed and improved the photocatalytic effect to the hybridization of 4s, 3d, and 4p orbitals of Ag. From the value of band gap and optical properties, it is clear that W0.97Ag0.03O3 and W0.94Ag0.06O3 can provide better conductivity rather than WO3.