Optimizing photoelectrochemical properties of TiO2 by chemical codoping

Peng Wang, Zhirong Liu, Feng Lin, Gang Zhou, Jian Wu, Wenhui Duan, Bing Lin Gu, S. B. Zhang

Research output: Contribution to journalArticlepeer-review

65 Scopus citations

Abstract

First-principles calculations reveal potentially optimal photoelectrochemical activity of anatase TiO2 by means of (C, S), (C, Se), or (N, P) codoping. It is found that the absorption edge is substantially redshifted to visible regime with overall spectra considerably better than monodoped TiO2. The resulting optical gap straddle the redox potentials of H2 O remarkably well. The reason for the significant improvements is the direct chemical bonding between the codopants. We expect this generic band-structure tailoring scheme also applies to other photocatalytic systems and beyond.

Original languageEnglish
Article number193103
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume82
Issue number19
DOIs
StatePublished - 23 Nov 2010
Externally publishedYes

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