N掺杂金红石TiO2光学性质的第一性原理研究

doi:10.6040/j.issn.1671-9352.0.2015.262

山东大学学报（理学版） ›› 2016, Vol. 51 ›› Issue (1): 20-26.doi: 10.6040/j.issn.1671-9352.0.2015.262

N掺杂金红石TiO₂光学性质的第一性原理研究

林雪玲,潘凤春,陈焕铭

宁夏大学物理电气信息学院, 宁夏银川 750021

收稿日期:2015-05-28 出版日期:2016-01-16 发布日期:2016-11-29
作者简介:林雪玲(1982— ),女,博士,讲师,研究方向为磁性半导体.E-mail: nxulxl@163.com
基金资助:
宁夏高等学校科学研究项目(NGY2014048)

The optical properties of N doped rutitle TiO₂: first-principles calculations

LIN Xue-ling, PAN Feng-chun, CHEN Huan-ming

School of Physics and Electric Information Engineering, Ningxia University, Yinchuan 750021, Ningxia, China

Received:2015-05-28 Online:2016-01-16 Published:2016-11-29

摘要/Abstract

摘要： 运用第一性原理的LDA+U(U_Ti-3d=7 eV, U_O-2p=4 eV)方法研究了N掺杂金红石TiO₂的电子结构和光学吸收性质。研究表明N元素的掺杂可以降低TiO₂的禁带宽度并在带隙中引入杂质能级。杂质能级主要由O-2p轨道和N-2p轨道之间的耦合形成。杂质能级的引入以及带隙宽度的降低可以增加TiO₂对可见光的响应,并提高TiO₂的光催化活性。费米能级附近的态密度由O-2p轨道和N-2p轨道之间的耦合形成π键构成,电子占据π键态和空的σ键态能级差大约为0.4 eV,可使N掺杂TiO₂的光学吸收边落在在红外区域,即发生了所谓的光学吸收边的红移现象。

关键词: TiO₂, N掺杂, 第一性原理, 光学性质

Abstract: The electronic structure and optical properties of N doped rutile TiO₂ systems were investigated by the first-principles calculations of LDA+U method with U for Ti-3d and O-2p (U_Ti-3d=7 eV,U_O-2p=4 eV). The calculations results show that the impurity energy level is introduced due to the coupling between O-2p and N-2p, and the band-gap is reduced because of the N dopant, which both can increase the TiO₂ absorption edge to the visible region, and therefore facilitate the enhancement of the photocatalytic efficiency. The coupling of O-2p and N-2p states near the Fermi level forms the π bonds. The energy difference between the occupied π bonds and unoccupied σ bonds is 0.4 eV, which implies that the optical absorption-edge is in the infrared region. In other words, the N dopant makes the absorption-edge red shift.

Key words: N doped, TiO₂, optical properties, the first-principles

中图分类号:

X703

林雪玲,潘凤春,陈焕铭. N掺杂金红石TiO₂光学性质的第一性原理研究[J]. 山东大学学报（理学版）, 2016, 51(1): 20-26.

LIN Xue-ling, PAN Feng-chun, CHEN Huan-ming. The optical properties of N doped rutitle TiO₂: first-principles calculations[J]. JOURNAL OF SHANDONG UNIVERSITY(NATURAL SCIENCE), 2016, 51(1): 20-26.

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N掺杂金红石TiO₂光学性质的第一性原理研究

The optical properties of N doped rutitle TiO₂: first-principles calculations

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