Electronic and optical properties of Ti_(1-x)Cd_xO2: A first-principles prediction

A first-principles study has been carried out to evaluate the electronic and optical properties of rutile Ti1-xCdxO2 as a possible photocatalytic material. It was found that Cd incorporation lead to the enhancement of p states in the top of valence band and the decrease of band gap. The optical transition between Cd p and O p enhances gradually and shifts to high energy range with increasing Cd concentration. Furthermore, optical absorption of Ti1-xCdxO2 increases in the visible range.