Optical properties of N and transition metal R (R=V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) codoped anatase TiO2

doi:10.1016/j.physb.2012.03.068

	Optical properties of N and transition metal R (R=V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) codoped anatase TiO2
	Zhang, Renhui 1,2; Wang, Qing1 ; Liang, Jun 2; Li, Qiang 3; Dai, Jianfeng1 ; Li, Weixue1
	2012-07-15
发表期刊	PHYSICA B-CONDENSED MATTER
ISSN	0921-4526
卷号	407 期号:14 页码:2709-2715
摘要	The electronic structures, deformation charge density, dipole moment and optical properties of N and transition metal R (R=V, Cr, Mn, Fe, Co, Ni, Cu and Zn) codoped anatase TiO2 are studied using the plane-wave ultrasoft pseudopotential method of density functional theory (DFT). The results exhibit that the absorption coefficients of the N+Cr-doped TiO2 are in accordance with the experimental values in the visible-light region. The calculated results reveal that the N+R-doped TiO2 is helpful for enhancing the absorption coefficient in the visible-light region; especially, among the eight materials, N+Mn-doped TiO2 has the largest value of absorption coefficient in the visible-light region. The ionic bonding and Jahn-Teller distortion would contribute to increase the photocatalytic activity of TiO2 in the visible-light region. All in all, for doped TiO2, the large dipole moment of TiO6 octahedron can enhance the optical responses in the visible-light region; in this work, however, it is found that the small dipole moment of TiO6 octahedron would increase the absorption coefficient in the visible-light region. Crown Copyright (C) 2012 Published by Elsevier B.V. All rights reserved.
关键词	First principles Optical properties Electronic structure Band structure Anatase TiO2
DOI	10.1016/j.physb.2012.03.068
收录类别	SCI ; CPCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000305468000010
出版者	ELSEVIER
引用统计	被引频次：45[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/34872
专题	能源与动力工程学院理学院
通讯作者	Wang, Qing
作者单位	1.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Peoples R China; 2.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Peoples R China; 3.Sichuan Prov YiBin Univ, Computat Phys Key Lab, Yibin 644000, Peoples R China
第一作者单位	理学院
通讯作者单位	理学院
第一作者的第一单位	理学院
推荐引用方式 GB/T 7714	Zhang, Renhui,Wang, Qing,Liang, Jun,et al. Optical properties of N and transition metal R (R=V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) codoped anatase TiO2[J]. PHYSICA B-CONDENSED MATTER,2012,407(14):2709-2715.
APA	Zhang, Renhui,Wang, Qing,Liang, Jun,Li, Qiang,Dai, Jianfeng,&Li, Weixue.(2012).Optical properties of N and transition metal R (R=V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) codoped anatase TiO2.PHYSICA B-CONDENSED MATTER,407(14),2709-2715.
MLA	Zhang, Renhui,et al."Optical properties of N and transition metal R (R=V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) codoped anatase TiO2".PHYSICA B-CONDENSED MATTER 407.14(2012):2709-2715.