Effect of Mg Doping on Electronic Structure and Electrical Properties of CaMnO 3 Thermoelectric Oxide [Mg掺杂对CaMnO 3 基热电氧化物电子结构及电性能的影响研究] - 文章详情页

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摘要：

The　electronic　structure,　density　of　states　and　charge　populations　of　the　Mg　doped　CaMnO　3　oxide　for　Ca　site　has　been　studied　by　the　psudo-potential　density　funtional　theory　calculation　method,　the　electrical　properties　of　the　doped　oxide　have　been　analyzed　thereafter.　The　calculational　results　show　that　the　Mg　doped　CaMnO　3　oxide　has　indirect　band　gap　yet,　the　band　gap　has　been　slightly　decreased　from　0.756　eV　to　0.734　eV.　The　peak　value　of　density　of　states　curves　locates　at　-0.8　eV　for　the　pure　CaMnO　3　oxide　and　the　Mg　doped　CaMnO　3　oxide.　The　Mn　contributes　less　to　density　of　states　at　Fermi　level,　however　the　O　atom　and　the　Ca　atom　contribute　more　to　density　of　states　at　Fermi　level.　The　Mg　has　stronger　capability　of　releasing　electrons　into　the　system　than　that　of　the　Ca,　it　should　belong　to　electron　carrier　doping　type　for　the　Mg　doping　for　Ca　for　the　CaMnO　3　oxide　system.　The　Mg　doping　for　Ca　should　enhance　the　electrical　conduction　capablity　for　the　CaMnO　3　oxide,　the　electrical　property　should　be　strengthed.　©　2017,　Chinese　Ceramic　Society.　All　right　reserved.

关键词：

CaMnO 3; Electronic structure; Mg doping

作者机构：

[ 1 ] [Chen, X.]School of Chemistry and Materials Engineering, Henan University of Urban Construction, Pingdingshan, 467036, China
[ 2 ] [Ren, Y.-X.]Henan Provincial Engineering Laboratory of Building-Photovoltaics, Institute of Sciences, Henan University of Urban Construction, Pingdingshan, 467036, China
[ 3 ] [Zhang, F.-P.]Henan Provincial Engineering Laboratory of Building-Photovoltaics, Institute of Sciences, Henan University of Urban Construction, Pingdingshan, 467036, China
[ 4 ] [Zhang, F.-P.]Anhui Provincial Key Laboratory of Advanced Functional Materials and Devices, College of Materials Science and Engineering, Hefei University of Technology, Hefei, 230009, China
[ 5 ] [Yang, H.]School of Chemistry and Materials Engineering, Henan University of Urban Construction, Pingdingshan, 467036, China
[ 6 ] [Zhang, J.-X.]Anhui Provincial Key Laboratory of Advanced Functional Materials and Devices, College of Materials Science and Engineering, Hefei University of Technology, Hefei, 230009, China
[ 7 ] [Zhang, J.-X.]National Key Laboratory of Advanced Functional Materials, College of Materials Science and Engineering, Beijing University of Technology, Beijing, 100124, China
[ 8 ] [Zhang, X.]National Key Laboratory of Advanced Functional Materials, College of Materials Science and Engineering, Beijing University of Technology, Beijing, 100124, China

通讯作者信息：

[Zhang, F.-P.]Henan Provincial Engineering Laboratory of Building-Photovoltaics, Institute of Sciences, Henan University of Urban ConstructionChina

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