Theoretical study on the structural and electronic properties of the reduced SnO2(110) surface - Details

author：

Zhang, Y.-F. (Zhang, Y.-F..) ^[1] (Scholars：章永凡) | Lin, W. (Lin, W..) ^[2] | Wang, Q.-W. (Wang, Q.-W..) ^[3] | Li, Y. (Li, Y..) ^[4] | Li, J.-Q. (Li, J.-Q..) ^[5]

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Abstract：

The　reduced　SnO2(110)　surface　has　been　investigated　by　using　first-principles　method　with　a　slab　model.　By　examining　the　vacancy　formation　energy　of　three　kinds　of　reduced　SnO2(110)　surfaces,　the　most　energetically　favorable　defect　surface　is　confirmed　to　be　the　surface　with　the　coexistence　of　bridging　and　in-plane　oxygen　vacancies,　which　is　different　with　the　traditional　model　by　only　removing　bridging　oxygen.　The　results　of　band　structure　calculations　indicate　that　the　electronic　structure　of　this　defect　surface　is　similar　to　the　SnO　surface.

Keyword：

Band structure; Defect state; SnO2(110) surface

Community：

[ 1 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 2 ] [Lin, W.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China
[ 3 ] [Wang, Q.-W.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China
[ 4 ] [Li, Y.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China
[ 5 ] [Li, J.-Q.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China

Reprint 's Address：

章永凡
[Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China

Email：

zhangyf@fzu.edu.cn

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Source ：

Jiegou Huaxue

ISSN： 0254-5861

CN： 35-1112/TQ

Year： 2007

Issue： 5

Volume： 26

Page： 606-612

0 . 6 9 6

JCR@2007

5 . 9 0 0

JCR@2023

ESI Discipline： CHEMISTRY;

JCR Journal Grade：4

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WoS CC Cited Count：

SCOPUS Cited Count：

ESI Highly Cited Papers on the List： 0 Unfold All

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Chinese Cited Count：

30 Days PV： 3

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