THE EFFECT OF HIGH N-DOPED ANATASE TiO2 ON THE BAND GAP NARROWING AND REDSHIFT BY FIRST-PRINCIPLES

被引：5

作者：

Hou, Qingyu ^{[1
]}

Jin, Yongjun ^{[1
]}

Ying, Chun ^{[1
]}

Zhao, Erjun ^{[1
]}

Zhang, Yue ^{[2
]}

Dong, Hongying ^{[3
]}

机构：

[1] Inner Mongolia Univ Technol, Sch Sci, Hohhot 010051, Peoples R China

[2] Beijing Univ Aeronaut & Astronaut, Sch Mat Sci & Engn, Beijing 100083, Peoples R China

[3] Inner Mongolia Univ Technol, Sch Chem Engn, Hohhot 010051, Peoples R China

来源：

MODERN PHYSICS LETTERS B | 2012年 / 26卷 / 27期

关键词：

High N-doped anatase TiO2; band gap narrowing; redshift; first-principles; NITROGEN CONCENTRATION; OPTICAL-PROPERTIES; TITANIUM-DIOXIDE; PHOTOCATALYSIS; WATER;

D O I：

10.1142/S0217984912501795

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Anatase TiO2 supercells were studied by first-principles, in which one was undoped and another three were high N-doping. Partial densities of states, band structure, population and absorption spectrum were calculated. The calculated results indicated that in the condition of TiO2-xNx (x = 0.0625, 0.125, 0.25), the higher the doping concentration is, the shorter will be the lattice parameters parallel to the direction of c-axis. The strength of covalent bond significantly varied. The formation energy increases at first, and then decreases. The doping models become less stable as N-doping concentration increases. Meanwhile, the narrower the band gap is, the more significant will be the redshift, which is in agreement with the experimental results.

引用

页数：10

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