Volume 1, Issue 2
First-Principles Study on the Structural and Electronic Properties of Double $N$ Atoms Doped-Rutile $TiO_2$

Zhong-Liang Zeng, Guang Zheng, Xi-Cheng Wang, Kai-Hua He, Qi-Li Chen, Li Yu & Qing-Bo Wang

J. At. Mol. Sci., 1 (2010), pp. 177-184.

Published online: 2010-01

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  • 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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COPYRIGHT: © Global Science Press

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mzheng88@gmail.com (Guang Zheng)

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@Article{JAMS-1-177, author = {Zeng , Zhong-LiangZheng , GuangWang , Xi-ChengHe , Kai-HuaChen , Qi-LiYu , Li and Wang , Qing-Bo}, title = {First-Principles Study on the Structural and Electronic Properties of Double $N$ Atoms Doped-Rutile $TiO_2$}, journal = {Journal of Atomic and Molecular Sciences}, year = {2010}, volume = {1}, number = {2}, pages = {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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.110809.112909a}, url = {http://global-sci.org/intro/article_detail/jams/8079.html} }
TY - JOUR T1 - First-Principles Study on the Structural and Electronic Properties of Double $N$ Atoms Doped-Rutile $TiO_2$ AU - Zeng , Zhong-Liang AU - Zheng , Guang AU - Wang , Xi-Cheng AU - He , Kai-Hua AU - Chen , Qi-Li AU - Yu , Li AU - Wang , Qing-Bo JO - Journal of Atomic and Molecular Sciences VL - 2 SP - 177 EP - 184 PY - 2010 DA - 2010/01 SN - 1 DO - http://doi.org/10.4208/jams.110809.112909a UR - https://global-sci.org/intro/article_detail/jams/8079.html KW - rutile $TiO_2$, $N$-doping, density functional theory. AB -

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.

Zeng , Zhong-LiangZheng , GuangWang , Xi-ChengHe , Kai-HuaChen , Qi-LiYu , Li and Wang , Qing-Bo. (2010). First-Principles Study on the Structural and Electronic Properties of Double $N$ Atoms Doped-Rutile $TiO_2$. Journal of Atomic and Molecular Sciences. 1 (2). 177-184. doi:10.4208/jams.110809.112909a
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