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Band gap engineering of early transition-metal-doped anatase TiO₂: first principles calculations
1Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, China. canli1983@gmail.com.
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.
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