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.
@article{arxiv.1210.0641,
title = {Electronic and optical properties of Ti_{1-x}Cd_xO2: A first-principles prediction},
author = {X. D. Zhang and M. L. Guo and C. L. Liu and W. X. Li and X. F. Hong},
journal= {arXiv preprint arXiv:1210.0641},
year = {2012}
}