Tailoring the electronic structure of anatase TiO₂(001) surface through W and N codoping: a DFT calculation

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• 作者：Zongbao Li ; Xia Wang ; Xiaobo Xing ; Ying Wang
• 关键词：Semiconductor ; Crystal structure ; Electronic structure ; DFT ; TiO2
• 刊名：Journal of the Korean Physical Society
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：70
• 期：3
• 页码：286-291
• 全文大小：
• 刊物主题：Physics, general; Theoretical, Mathematical and Computational Physics; Particle and Nuclear Physics;
• 出版者：The Korean Physical Society
• ISSN：1976-8524
• 卷排序：70

文摘

Using density functional theory, we calculated the geometries, band structures and densities of states of W-doped, N-doped, and W/N-codoped anatase TiO4 (001) and (101) surfaces, as well as while the formation energies, based on the overall reaction energy diagram. The calculated results reveal that, on the two surfaces, the absorption of W atoms are more stable than that of N atoms while a larger energy barrier blocks the transfer of W atoms from the surfaces to the body. For TiO₂(001), the W-doping and the N/W-codoping lead to a visible lattice distortion while the recombination of photo-generated electron-holes pairs is reduced. A comprehensive analysis of the electronic structures show that the band-gap narrows and a new W-N bond appears, which obviously enhance the photocatalytic activity.