| Optical properties of N and transition metal R (R=V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) codoped anatase TiO2 | |
| Department | 固体润滑国家重点实验室 |
Zhang RH(张仁辉)1,2 ; Wang Q(王庆)1; Liang J(梁军)2; Li Q(李强)3; Dai JF(代建峰)1; Li WX(李维学)1; Wang Q(王庆); Liang J(梁军)
| |
| 2012 | |
| Source Publication | Physica B
 |
| ISSN | 0921-4526 |
| Volume | 407Issue:14Pages:2709-2715 |
| Abstract | 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. |
| Keyword | First Principles Optical Properties Electronic Structure Band Structure Anatase Tio2 |
| Subject Area | 材料科学与物理化学 |
| DOI | 10.1016/j.physb.2012.03.068 |
| Funding Organization | the National Natural Science Foundation of China (Grant no. 50873047);the “Hundred Talents Program” of Chinese Academy of Sciences |
| Indexed By | SCI |
| If | 1.327 |
| Language | 英语 |
| Funding Project | 空间润滑材料组 |
| compositor | 第二作者单位 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.licp.cn/handle/362003/3427 |
| Collection | 固体润滑国家重点实验室（LSL） |
| Corresponding Author | Wang Q(王庆); Liang J(梁军) |
| Affiliation | 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 |
| Recommended Citation GB/T 7714 | Zhang RH,Wang Q,Liang J,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,2012,407(14):2709-2715. |
| APA | Zhang RH.,Wang Q.,Liang J.,Li Q.,Dai JF.,...&梁军.(2012).Optical properties of N and transition metal R (R=V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) codoped anatase TiO2.Physica B,407(14),2709-2715. |
| MLA | Zhang RH,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 407.14(2012):2709-2715. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| 2709-2715.PDF（1926KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment