Structural stability and thermoelectric property optimization of Ca2Si - Details

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Abstract：

By　using　an　ab　initio　evolutionary　algorithm　structure　search,　low　enthalpy　criterion　as　well　as　stability　analysis,　we　have　found　that　cubic　Fm3m　Ca2Si　can　be　achieved　under　a　negative　external　pressure,　and　the　cubic　phase　is　dynamically　and　mechanically　stable　at　ambient　conditions　and　high　pressure.　From　first-principle　hybrid　functional　calculations,　we　have　unraveled　the　direct　bandgap　nature　and　bandgap　variation　of　cubic　Fm3m　Ca2Si　with　respective　to　pressure.　Moreover,　by　combining　with　Boltzmann　transport　theory　and　the　phonon　Boltzmann　transport　equation,　we　have　predicted　that　the　figure　of　merit　ZT　for　the　cubic　Fm3m　Ca2Si　reaches　the　maximum　value　of　0.52　by　p-type　doping.　Our　results　provide　an　interesting　insight　and　feasible　guidelines　for　the　potential　applications　of　cubic　Fm3m　Ca2Si　and　related　alkaline-earth　metals　silicides　as　the　thermoelectric　materials　for　heat-electricity　energy　convertors.　©　The　Royal　Society　of　Chemistry.

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[ 1 ] [Xiong, R.]College of Materials Science and Engineering, Fuzhou University, Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou, 350100, China
[ 2 ] [Sa, B.]College of Materials Science and Engineering, Fuzhou University, Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou, 350100, China
[ 3 ] [Sa, B.]School of Materials Science and Engineering, Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing, 100191, China
[ 4 ] [Miao, N.]School of Materials Science and Engineering, Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing, 100191, China
[ 5 ] [Li, Y.-L.]School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou, 221116, China
[ 6 ] [Zhou, J.]School of Materials Science and Engineering, Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing, 100191, China
[ 7 ] [Pan, Y.]School of Materials Science and Engineering, Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing, 100191, China
[ 8 ] [Wen, C.]College of Materials Science and Engineering, Fuzhou University, Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou, 350100, China
[ 9 ] [Wu, B.]College of Materials Science and Engineering, Fuzhou University, Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou, 350100, China
[ 10 ] [Sun, Z.]School of Materials Science and Engineering, Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing, 100191, China

Reprint 's Address：

[Sa, B.]College of Materials Science and Engineering, Fuzhou University, Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province UniversityChina

Email：

bssa@fzu.edu.cn

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RSC Advances

ISSN： 2046-2069

Year： 2017

Issue： 15

Volume： 7

Page： 8936-8943

2 . 9 3 6

JCR@2017

3 . 9 0 0

JCR@2023

ESI HC Threshold：226

JCR Journal Grade：2

CAS Journal Grade：3

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ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 1

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