Effects of O and Si doping on the electronic structure and optical properties of tungsten telluride

The aim of the present study is to investigate the charge density, electronic band structure and projected density of states of O and Si doped tungsten telluride. Accordingly, applying the density functional theory, the first-principles calculation method and the PWSCF module are also used. As the result, the electronic structure as well as the optical properties of O and Si doped tungsten telluride are obtained. The findings of the study reveal the presence of hybridization and electron public motion effects between O, Si atoms and the surrounding W, Te atoms. Moreover, a considerable increasing trend is observed by the charge density, indicating the highly significant bonding effect between them. After Si and O doping, the Fermi level and the conduction band are also found to be mainly contributed by Te-5p and W-5d. The valence band is also observed to be mainly contributed by W-5p, Te-4d, Te-5s, O-2p and Si-3s. Moreover, due to the hybridization effect, the energy band of O and Si doped tungsten ditelluride is changed, which modulates the electronic properties of the material. A sharp peak is also excited by the plasma effect, the electrons and the hybrid electrons in WTe2. It is argued that the sharp peak describes the strong elementary excitation effect of WTe2, which promotes electron transition and increases conductivity.