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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 39(16), p. 21446-21451

DOI: 10.1039/c4cp03587a

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

Journal article published in 2014 by C. Li, Y. F. Zhao, Y. Y. Gong, T. Wang, C. Q. Sun ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

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