title: Band gap engineering of early transition-metal-doped anatase TiO₂: first principles calculations.
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.
authors.affiliation: Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, China. canli1983@gmail.com.
authors.forename: C
authors.initials: C
authors.lastname: Li
authors.forename: Y F
authors.initials: YF
authors.lastname: Zhao
authors.forename: Y Y
authors.initials: YY
authors.lastname: Gong
authors.forename: T
authors.initials: T
authors.lastname: Wang
authors.forename: C Q
authors.initials: CQ
authors.lastname: Sun