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Article: Delocalized carriers and the electrical transport properties of n-type GeSe crystals

TitleDelocalized carriers and the electrical transport properties of n-type GeSe crystals
Authors
KeywordsGeSe
thermoelectric
n-type doping
DFT
Boltzmann transport theory
Issue Date2019
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/page/aaemcq/about.html
Citation
ACS Applied Energy Materials, 2019, v. 2 n. 5, p. 3703-3707 How to Cite?
AbstractRecent discovery of a high thermoelectric figure of merit in n-type SnSe single crystal stimulates further research on the analogue compounds. In this work, n-type GeSe is predicted to have a significantly higher normalized power factor along the cross-plane direction based on density functional theory (DFT) calculations and Boltzmann transport theory. This high normalized power factor is due to the high normalized electrical conductivity, which originates from the more delocalized interlayer carrier density. Furthermore, the effects of several potential n-type dopants (group VA and group VIIA elements) on the electronic structure and electrical transport properties of GeSe have been studied. We find that the group VA dopants decrease the density of states near the conduction band minimum and result in a decrease of the Seebeck coefficient of GeSe. As a result, n-type GeSe doped with group VIIA elements is predicted to have a higher normalized power factor than that doped with group VA elements.
Persistent Identifierhttp://hdl.handle.net/10722/272246
ISSN

 

DC FieldValueLanguage
dc.contributor.authorCUI, J-
dc.contributor.authorHe, J-
dc.contributor.authorChen, Y-
dc.date.accessioned2019-07-20T10:38:32Z-
dc.date.available2019-07-20T10:38:32Z-
dc.date.issued2019-
dc.identifier.citationACS Applied Energy Materials, 2019, v. 2 n. 5, p. 3703-3707-
dc.identifier.issn2574-0962-
dc.identifier.urihttp://hdl.handle.net/10722/272246-
dc.description.abstractRecent discovery of a high thermoelectric figure of merit in n-type SnSe single crystal stimulates further research on the analogue compounds. In this work, n-type GeSe is predicted to have a significantly higher normalized power factor along the cross-plane direction based on density functional theory (DFT) calculations and Boltzmann transport theory. This high normalized power factor is due to the high normalized electrical conductivity, which originates from the more delocalized interlayer carrier density. Furthermore, the effects of several potential n-type dopants (group VA and group VIIA elements) on the electronic structure and electrical transport properties of GeSe have been studied. We find that the group VA dopants decrease the density of states near the conduction band minimum and result in a decrease of the Seebeck coefficient of GeSe. As a result, n-type GeSe doped with group VIIA elements is predicted to have a higher normalized power factor than that doped with group VA elements.-
dc.languageeng-
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/page/aaemcq/about.html-
dc.relation.ispartofACS Applied Energy Materials-
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in [JournalTitle], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [insert ACS Articles on Request author-directed link to Published Work, see http://pubs.acs.org/page/policy/articlesonrequest/index.html].-
dc.subjectGeSe-
dc.subjectthermoelectric-
dc.subjectn-type doping-
dc.subjectDFT-
dc.subjectBoltzmann transport theory-
dc.titleDelocalized carriers and the electrical transport properties of n-type GeSe crystals-
dc.typeArticle-
dc.identifier.emailChen, Y: yuechen@hku.hk-
dc.identifier.authorityChen, Y=rp01925-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/acsaem.9b00417-
dc.identifier.scopuseid_2-s2.0-85065871196-
dc.identifier.hkuros298976-
dc.identifier.volume2-
dc.identifier.issue5-
dc.identifier.spage3703-
dc.identifier.epage3707-
dc.publisher.placeUnited States-

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