First-Principles Study on the Structural and Electronic Properties of Double $N$ Atoms Doped-Rutile $TiO_2$
Year: 2010
Author: Zhong-Liang Zeng, Guang Zheng, Xi-Cheng Wang, Kai-Hua He, Qi-Li Chen, Li Yu, Qing-Bo Wang
Journal of Atomic and Molecular Sciences, Vol. 1 (2010), Iss. 2 : pp. 177–184
Abstract
The electronic structure of rutile $TiO_2$ doped with double nitrogen atoms is studied by the plane-wave ultrasoft pseudopotential method based on the first-principles density functional theory. It has been used to analyze the effect of three doping positions of double $N$ on the relevant band structure. The calculation demonstrates that there exist additional states in the band gap when doping of the rutile $TiO_2$ with $N$ atoms, and the gap become narrowing. The results imply that the doped two $N$ atoms in the adjacent position form a more intermediate stable level, and the total energy is the minimum.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.110809.112909a
Journal of Atomic and Molecular Sciences, Vol. 1 (2010), Iss. 2 : pp. 177–184
Published online: 2010-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 8
Keywords: rutile $TiO_2$ $N$-doping density functional theory.
Author Details
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