DFT calculations of Anatase TiO2 (1 0 1) Surface Doped with Ruthenium for Application in Dye Sensitised Solar Cell

Abstract

Titanium dioxide (TiO2) is considered to be an ideal semiconductor for photocatalysis because of its high stability, low cost and safety towards both humans and the environment. Doping TiO2 with different elements has attracted much attention as the most important way of enhancing the energy band gap and the adsorption on different wavelength region, in order to improve the efficiency of the dye sensitized solar cells (DSSCs). In this study, first principle density function theory was used to investigate the reaction mechanisms between anatase TiO2 (1 0 1) surface doped with ruthenium (Ru) atom as a dopant. Ru-doped anatase TiO2 (1 0 1) surface was geometrically optimized using the generalized gradient approximation implemented within the CASTEP CODE. The calculated density of states and band structures for Ru-doped systems shows that the synergistic effects of Ru impurities at lattice titanium sites lead to a sharp band gap narrowed to 0.345 eV.