First-principles calculation of Ru-doping Sn-based oxide electrode - Details

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Abstract：

The　lattice　structure　and　the　electronic　properties　of　the　composite　oxide　electrode,　Sn0.875Ru0.125O2,　formed　by　doping　Ru　into　SnO2　were　investigated　with　the　ultra　soft　pseudo　potential　plane　wave　method　and　the　local　density　approximation　within　density　functional　theory.　The　band　structure,　density　of　states　and　concentration　of　carrier　of　the　Sn-based　oxides　before　and　after　doping　were　compared.　The　results　show　that　the　cell　volume　of　the　system　decreases　and　the　band　structure,　density　of　states　and　concentration　of　carrier　of　the　SnO2　all　change　significantly　after　Ru　doping.　All　these　changes　lead　to　the　similar　metallic　conductive　mechanism　of　the　Sn0.875Ru0.125O2.　And　then　the　physical　essence　of　electronic　structure　changes　leading　to　significant　enhances　of　the　conductive　performance　of　the　SnO2　doping　Ru　was　revealed.

Keyword：

Conductive performance; Electronic structure; First-principles calculation; Ru-doping; Sn-based oxides

Community：

[ 1 ] [Liu, X.-H.]Institute for Materials Research, Fuzhou University, Fuzhou 350108, China
[ 2 ] [Liu, X.-H.]College of Material Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 3 ] [Liu, X.-H.]College of Materials Science and Engineering, Fujian University of Technology, Fuzhou 350108, China
[ 4 ] [Deng, F.-Y.]Institute for Materials Research, Fuzhou University, Fuzhou 350108, China
[ 5 ] [Deng, F.-Y.]College of Material Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 6 ] [Weng, W.-X.]Institute for Materials Research, Fuzhou University, Fuzhou 350108, China
[ 7 ] [Weng, W.-X.]College of Material Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 8 ] [Wang, X.]Institute for Materials Research, Fuzhou University, Fuzhou 350108, China
[ 9 ] [Wang, X.]College of Material Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 10 ] [Lin, W.]College of Material Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 11 ] [Tang, D.]Institute for Materials Research, Fuzhou University, Fuzhou 350108, China
[ 12 ] [Tang, D.]College of Material Science and Engineering, Fuzhou University, Fuzhou 350108, China

Reprint 's Address：

[Tang, D.]Institute for Materials Research, Fuzhou University, Fuzhou 350108, China

Email：

tangdian@fzu.edu.cn

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Source ：

Chinese Journal of Nonferrous Metals

ISSN： 1004-0609

Year： 2014

Issue： 5

Volume： 24

Page： 1333-1338

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ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 3

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