Study on Optoelectronic Properties of (Sulfur, Transition Metal) co-doped TiO_2 Using First Principle Calculation

摘要

In this paper, we present the effect of (S-M) (M= transition metal) co-doping on the electronic structure of TiO_2.Density functional theory (DFT) is used to study the optoelectronic properties and bandgap energy of anatase TiO_2 under co- doping of sulfur and transition metal. Substitution of titanium atoms with transition metal and oxygen atoms with sulfur shows band gap reduction and formation of continues band structure which avoids trapping of photo generated electrons and holes. The effects of dopant positions and concentrations are studied here and bandgap reduction is observed.