Band gap engineering of early transition-metal-doped anatase TiO₂: first principles calculations

C Li; Y F Zhao; Y Y Gong; T Wang; C Q Sun

doi:10.1039/c4cp03587a

Band gap engineering of early transition-metal-doped anatase TiO₂: first principles calculations

Phys Chem Chem Phys. 2014 Oct 21;16(39):21446-51. doi: 10.1039/c4cp03587a. Epub 2014 Sep 3.

Authors

C Li¹, Y F Zhao, Y Y Gong, T Wang, C Q Sun

Affiliation

¹ Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, China. canli1983@gmail.com.

PMID: 25183457
DOI: 10.1039/c4cp03587a

Abstract

The thermal stability and electronic structures of anatase TiO2 doped with early transition metals (TM) (group III-B = Sc, Y and La; group IV-B = Zr and Hf; group V-B = V, Nb and Ta) have been studied using first principles calculations. It was found that all doped systems are thermodynamically stable, and their band gaps were reduced by 1-1.3 eV compared to pure TiO2. Doping with transition metals affects the strength of the hybrid orbital of TM-O bonding, and the band gap increases approximately linearly with the MP value of TM-O bonding.