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[期刊论文]

Study on Formation and Electronic Structure of (100) Characteristic Plane of TiO2 Material [TiO2材料(100)典型晶面的形成与电子结构的研究]

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作者:

Li, F.-S. (Li, F.-S..) | Yu, X.-Y. (Yu, X.-Y..) | Tang, W.-H. (Tang, W.-H..) | 展开

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Scopus PKU

摘要:

The formation, electronic structure as well as optical properties of the (100) plane low dimensional TiO2 based material was researched by ultra-soft pseudo-potential density functional theory method. The results show that the formation enthalpy of (100) plane low dimensional TiO2 based material is larger than that of the bulk material, its stability is relatively lower. The band gap of (100) plane low dimensional TiO2 based material is 2.760 eV, which is larger than that of the bulk material. The band gap is indirect. The top valance band and the bottom conduction band is composed by O p and Ti d electrons, the O p and Ti d electrons have strong localized interaction at -2.5 eV. The electron localization trend is strengthened for the (100) plane low dimensional TiO2 based material, the ionic bonds between Ti and O are enhanced. There is strong reflectivity at 140.8 nm for the (100) plane low dimensional TiO2 based material, the reflectivity is 23.9%. It has strong absorption at 34.5 nm and it has strong loss function both at 33.3 nm and 138.9 nm. © 2019, Chinese Ceramic Society. All right reserved.

关键词:

Electronic structure; Low dimension; Optical property; TiO2

作者机构:

  • [ 1 ] [Li, F.-S.]Academy of Physics and Electronic Engineering, Guangxi Normal University for Nationalities, Chongzuo, 532200, China
  • [ 2 ] [Yu, X.-Y.]Academy of Physics and Electronic Engineering, Guangxi Normal University for Nationalities, Chongzuo, 532200, China
  • [ 3 ] [Tang, W.-H.]Academy of Physics and Electronic Engineering, Guangxi Normal University for Nationalities, Chongzuo, 532200, China
  • [ 4 ] [Fang, H.]Academy of Physics and Electronic Engineering, Guangxi Normal University for Nationalities, Chongzuo, 532200, China
  • [ 5 ] [Fang, H.]College of Materials Science and Engineering, Beijing University of Technology, Beijing, 100124, China
  • [ 6 ] [Wang, R.-Z.]College of Materials Science and Engineering, Beijing University of Technology, Beijing, 100124, China

通讯作者信息:

  • [Yu, X.-Y.]Academy of Physics and Electronic Engineering, Guangxi Normal University for NationalitiesChina

电子邮件地址:

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来源 :

Journal of Synthetic Crystals

ISSN: 1000-985X

年份: 2019

期: 4

卷: 48

页码: 611-615 and 626

被引次数:

WoS核心集被引频次: 0

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