Volume 1, Issue 2
First-principles study on the structural and electronic properties of double N atoms doped-rutile TiO2

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


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

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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.

  • History

Published online: 2010-01

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