【摘 要】
：
The first-principles density-functional calculation was conducted to investigate the electronic band structures of titanium dioxide with heavy nitrogen doping (
【机 构】
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College of Materials Science and Engineering,Taiyuan University of Technology,Department of Material
【出 处】
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Journal of Wuhan University of Technology(Materials Science
论文部分内容阅读
The first-principles density-functional calculation was conducted to investigate the electronic band structures of titanium dioxide with heavy nitrogen doping (TiO2-xNx).The calculation results indicate that when x≤0.25,isolated N 2p states appear above the valence-band maximum of TiO2 without a band-gap narrowing between O 2p and Ti 3d states.When x≥0.50,an obvious band gap narrowing between O 2p and Ti 3d states was observed along with the existence of isolated N 2p states above the valence-band of TiO2,indicating that the mechanism proposed by Asahi et al operates under heavy nitrogen doping condition.
The first-principles density-functional calculation was conducted to investigate the electronic band structures of titanium dioxide with heavy nitrogen doping (TiO2-xNx). The calculation results indicate that when x≤0.25, isolated N 2p states appear above the valence-band maximum of TiO2 without a band-gap narrowing between O 2p and Ti 3d states. When x ≥ 0.50, an obvious band gap narrowing between O 2p and Ti 3d states was observed along with the existence of N 2p states above the valence-band of TiO2, indicating that the mechanism proposed by Asahi et al operates under heavy nitrogen doping condition.
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