First-Principle Calculation of the Co Doped Anatase TiO<sub>2</sub>

Abstract

Using first-principle calculations based on density function theory (DFT), the geometry , band structure and electronic density of states of Co-doped anatase titanium dioxide (Co/TiO2) have been studied at plane wave ultra-soft pseudo-potential (PWPP). The states of the valence bands and conduction bands of pure and Co doped TiO2 with anatase structure were calculated. The density of states of pure anataseTiO2 and Co-doped TiO2 is analyzed in detail based on the calculations using the first-principles. From the calculated results, the band gaps of anataseTiO2 and Co doped TiO2 are about 2.15 and 0.78eV, respectively. It shows that Co doped anatase titanium dioxide may lead to the narrowing of the band gap in Co/TiO2. The Co doped anataseTiO2 could be a potential candidate for photocatalyst because it can enhance the photocatalytic activity of anatase TiO2.