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Article: Modulation of band alignment and electron-phonon scattering in Mg3Sb2 via pressure

TitleModulation of band alignment and electron-phonon scattering in Mg3Sb2 via pressure
Authors
KeywordsMg3Sb2
hydrostatic pressure
electron−phonon interaction
band alignment
electrical transport property
Issue Date2020
PublisherAmerican Chemical Society. The Journal's web site is located at https://pubs.acs.org/journal/aaembp
Citation
ACS Applied Electronic Materials , 2020, v. 2 n. 9, p. 2745-2749 How to Cite?
AbstractIt has been shown in experiments that applying hydrostatic pressure can enhance the thermoelectric performance of PbSe-based and SnSe-based alloys. Mg3Sb2 is a potential thermoelectric material with a reasonably low thermal conductivity, but its thermoelectric performance is limited by its electrical transport properties. Here, we performed density functional calculations to study the hydrostatic pressure effect on the electronic structure and the electrical transport properties of Mg3Sb2. The band gap of Mg3Sb2 exhibits a nonmonotonic change with pressure, and a band convergence with multivalley conduction states (NV = 8) is found at 5 GPa, leading to the enhancement of the density of states (DOS) near the conduction band edge. Based on the Boltzmann transport theory, it is found that both n-type and p-type Mg3Sb2 have larger power factors under pressure, but the mechanisms of each are distinctly different. In n-type Mg3Sb2 at 5 GPa, the Seebeck coefficients along both the in-plane and out-of-plane directions clearly increase due to the increased DOS effective mass near the conduction band edge, while in p-type Mg3Sb2, the electron–phonon interaction near the valence band edge is suppressed under pressure, causing a smaller electronic scattering rate and a longer electronic relaxation time.
Persistent Identifierhttp://hdl.handle.net/10722/300672
ISSN
2020 SCImago Journal Rankings: 1.379
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorXIA, C-
dc.contributor.authorCUI, J-
dc.contributor.authorChen, Y-
dc.date.accessioned2021-06-18T14:55:20Z-
dc.date.available2021-06-18T14:55:20Z-
dc.date.issued2020-
dc.identifier.citationACS Applied Electronic Materials , 2020, v. 2 n. 9, p. 2745-2749-
dc.identifier.issn2637-6113-
dc.identifier.urihttp://hdl.handle.net/10722/300672-
dc.description.abstractIt has been shown in experiments that applying hydrostatic pressure can enhance the thermoelectric performance of PbSe-based and SnSe-based alloys. Mg3Sb2 is a potential thermoelectric material with a reasonably low thermal conductivity, but its thermoelectric performance is limited by its electrical transport properties. Here, we performed density functional calculations to study the hydrostatic pressure effect on the electronic structure and the electrical transport properties of Mg3Sb2. The band gap of Mg3Sb2 exhibits a nonmonotonic change with pressure, and a band convergence with multivalley conduction states (NV = 8) is found at 5 GPa, leading to the enhancement of the density of states (DOS) near the conduction band edge. Based on the Boltzmann transport theory, it is found that both n-type and p-type Mg3Sb2 have larger power factors under pressure, but the mechanisms of each are distinctly different. In n-type Mg3Sb2 at 5 GPa, the Seebeck coefficients along both the in-plane and out-of-plane directions clearly increase due to the increased DOS effective mass near the conduction band edge, while in p-type Mg3Sb2, the electron–phonon interaction near the valence band edge is suppressed under pressure, causing a smaller electronic scattering rate and a longer electronic relaxation time.-
dc.languageeng-
dc.publisherAmerican Chemical Society. The Journal's web site is located at https://pubs.acs.org/journal/aaembp-
dc.relation.ispartofACS Applied Electronic 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.subjectMg3Sb2-
dc.subjecthydrostatic pressure-
dc.subjectelectron−phonon interaction-
dc.subjectband alignment-
dc.subjectelectrical transport property-
dc.titleModulation of band alignment and electron-phonon scattering in Mg3Sb2 via pressure-
dc.typeArticle-
dc.identifier.emailChen, Y: yuechen@hku.hk-
dc.identifier.authorityChen, Y=rp01925-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/acsaelm.0c00453-
dc.identifier.scopuseid_2-s2.0-85093689980-
dc.identifier.hkuros322969-
dc.identifier.volume2-
dc.identifier.issue9-
dc.identifier.spage2745-
dc.identifier.epage2749-
dc.identifier.isiWOS:000575420800008-
dc.publisher.placeUnited States-

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