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
ISSN2158-3226
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
DOI10.1063/1.5038776
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
被引频次:4[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/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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