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作者:

Yu, X.-Y. (Yu, X.-Y..) | Li, F.-S. (Li, F.-S..) | Fang, H. (Fang, H..) | Wang, R.-Z. (Wang, R.-Z..) (学者:王如志)

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摘要:

The geometical structure, combination, magnetism, electronic structure and the optical absorption properties of one kind of oxygen absorbed 2 dimentional ZnO(110) film at Zn top position are studied by density funtional theory analyzing method. The results show that the Zn-O bond length is increased to 0.1992 nm and 0.1973 nm, the distance between Zn-O chains is decreased to 0.5628 nm, the O-Zn-O bond angle is 108.044°, and the O absorption on Zn top position is inclined. The ionic combination between Zn and O is strengthened by O absorption on Zn top position, the combination between absorbed O and Zn is also ionic. The total energy is lowered by O absorption, the oxygen absorbed ZnO(110)-O is antiferromagnetic type material. The oxygen absorbed ZnO(110)-O is indirect band gap material with energy gap of 0.565 eV. The p type electrons contribute to density of state most at Fermi energy. The oxygen absorbed ZnO(110)-O has an absorption peak at 156 nm with absorption unit of 67181, it has a wide absorption band above 445 nm. © 2019, Chinese Ceramic Society. All right reserved.

关键词:

(110) film; Absorption; ZnO

作者机构:

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

通讯作者信息:

  • [Li, F.-S.]Academy of Physics and Electronic Engineering, Guangxi Normal University for NationalitiesChina

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来源 :

Journal of Synthetic Crystals

ISSN: 1000-985X

年份: 2019

期: 5

卷: 48

页码: 840-845

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