Institutional Repository of Coll Mat Sci & Engn
Investigation of Mo-, Pt-, and Rh-doped rutile TiO2 based on first-principles calculations | |
Lu, Xuefeng; Zhao, Tingting; Gao, Xu; Ren, Junqiang; Yan, Xiaobin; La, Peiqing | |
2018-07 | |
发表期刊 | AIP ADVANCES |
ISSN | 2158-3226 |
卷号 | 8期号:7 |
摘要 | In the present research, we use a first principles calculation to investigate the electronic structure and optical properties of Mo-, Pt- and Rh-doped rutile TiO2. The results indicate that the band gap of the Mo-, Pt-, and Rh-doped systems decreases to 1.758, 0.906, and 0.971 eV, respectively, compared with the 1.968 eV band gap of intrinsic TiO2, which is due to the hybridization of the doped atom d and O p orbital electrons, resulting in the formation of an impurity level and enhanced conductivity. The charge-difference density maps show that the covalence is enhanced in the region around Ti atoms for Mo- and Pt-doped systems, whereas Rh doping has little effect on the covalence. Based on these results, the bond population is 0.42, 0.28, and 0.27 for Mo- O, Pt-O, and Rh-O bonds, respectively. In the absorption spectrum, the peaks of the doped systems decrease significantly and redshift. Compared with the Modoped system, the Rh- and Pt-doped systems have lower static dielectric constant and dielectric loss in the low-energy region, which is promising for fascinating applications in microelectronic components. (c) 2018 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license. |
关键词 | Absorption spectroscopy Calculations Dielectric losses Electronic structure Energy gap High-k dielectric Microelectronics Molybdenum compounds Optical properties Oxide minerals Platinum compounds Titanium dioxide Charge difference Electronic structure and optical properties Enhanced conductivity First-principles calculation Low energy regions Microelectronic components Orbital electrons Static dielectric constants |
DOI | 10.1063/1.5038776 |
收录类别 | SCI ; SCIE |
语种 | 英语 |
资助项目 | National Natural Science Foundation of China[51662026][51561020] ; China Postdoctoral Science Foundation[2015M572615][2016T90959] ; Gansu Provincial Youth Science and Technology Fund Projects[1606RJZA157][1610RJZA005][1610RJZA014] ; Shenyang National Laboratory for Materials Science[18LHPY001] ; State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals[18LHPY001] |
WOS研究方向 | Science & Technology - Other Topics ; Materials Science ; Physics |
WOS类目 | Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied |
WOS记录号 | WOS:000440602300015 |
出版者 | AMER INST PHYSICS |
EI入藏号 | 20183005595451 |
EI主题词 | Rhodium compounds |
EI分类号 | 482.2 Minerals - 708.1 Dielectric Materials - 741.1 Light/Optics - 804.2 Inorganic Compounds - 921 Mathematics |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | https://ir.lut.edu.cn/handle/2XXMBERH/32568 |
专题 | 材料科学与工程学院 省部共建有色金属先进加工与再利用国家重点实验室 |
通讯作者 | Lu, Xuefeng |
作者单位 | Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Dept Mat Sci & Engn, Lanzhou 730050, Gansu, Peoples R China |
第一作者单位 | 省部共建有色金属先进加工与再利用国家重点实验室 |
通讯作者单位 | 省部共建有色金属先进加工与再利用国家重点实验室 |
第一作者的第一单位 | 省部共建有色金属先进加工与再利用国家重点实验室 |
推荐引用方式 GB/T 7714 | Lu, Xuefeng,Zhao, Tingting,Gao, Xu,et al. Investigation of Mo-, Pt-, and Rh-doped rutile TiO2 based on first-principles calculations[J]. AIP ADVANCES,2018,8(7). |
APA | Lu, Xuefeng,Zhao, Tingting,Gao, Xu,Ren, Junqiang,Yan, Xiaobin,&La, Peiqing.(2018).Investigation of Mo-, Pt-, and Rh-doped rutile TiO2 based on first-principles calculations.AIP ADVANCES,8(7). |
MLA | Lu, Xuefeng,et al."Investigation of Mo-, Pt-, and Rh-doped rutile TiO2 based on first-principles calculations".AIP ADVANCES 8.7(2018). |
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