Electronic and optical proeprties of neon-doped rutile TiO2 from Ab inito calculations

The electronic-structure and optical properties of neon-doped rutile TiO2 have been investigated using density functional theory with Slater type orbitals basis set and correlation. This was done using the PBE method as implemented within the Hyper Chem 7.52 software package with Ne concentration approaching the low level may present in industrial samples of rutile TiO2. Defect states involving substitution of an oxygen atom for a neon atom were studied along with the more stable configuration of one neon substitution. Neon change the band structure and lead to a reduce in the band gap in rutile. This make that neon doping brings the absorption edge into the visible range and therefore increase the photocatalytic activity.