Using density-functional theory calculations within the generalized gradient corrected approximation, the models that nonmetallic impurities X substituted for O or Ti sites in anatase TiO2 were investigated. The conclusion of the valence states of nonmetallic impurities X substituted for O or Ti sites in TiO2 is also supported by the results of optimized cell parameters and the local structures. Furthermore, an effective nonmetallic passivated codoping approach to modify the band edges of TiO2 is proposed.
@article{arxiv.1312.0110,
title = {Density functional study of X monodoped and codoped (X=C, N, S, F) anatase TiO2},
author = {Pengyu Dong and Huanhuan Pei and Qinfang Zhang and Yuhua Wang},
journal= {arXiv preprint arXiv:1312.0110},
year = {2013}
}