Chemical intuition for high thermoelectric performance in monolayer black phosphorus, α-arsenene and aW-antimonene

dc.contributor.author Peng, Bo
dc.contributor.author Zhang, Hao
dc.contributor.author Shao, Hezhu
dc.contributor.author Xu, Ke
dc.contributor.author Ni, Gang
dc.contributor.author Li, Jing
dc.contributor.author Zhu, Heyuan
dc.contributor.author Soukoulis, Costas
dc.contributor.department Ames National Laboratory
dc.contributor.department Physics and Astronomy
dc.date 2018-03-02T01:33:10.000
dc.date.accessioned 2020-06-29T23:20:35Z
dc.date.available 2020-06-29T23:20:35Z
dc.date.embargo 2018-11-21
dc.date.issued 2018-01-01
dc.description.abstract <p>Identifying materials with intrinsically high thermoelectric performance remains a challenge even with the aid of a high-throughput search. Here, using a chemically intuitive approach based on the bond-orbital theory, three anisotropic 2D group-V materials (monolayer black phosphorus, alpha-arsenene, and aW-antimonene) are identified as candidates for high thermoelectric energy conversion efficiency. Concepts, such as bond length, bond angle, and bond strength, are used to explain the trends in their electronic properties, such as the band gap and the effective mass. Our first principles calculations confirm that high carrier mobilities and large Seebeck coefficients can be obtained at the same time in these materials, due to complex Fermi surfaces originating from the anisotropic structures. An intuitive understanding of how the bonding character affects phonon transport is also provided with emphasis on the importance of bonding strength and bond anharmonicity. High thermoelectric performance is observed in these materials. Our approach provides a powerful tool to identify new thermoelectric materials and evaluate their transport properties.</p>
dc.identifier archive/lib.dr.iastate.edu/ameslab_manuscripts/106/
dc.identifier.articleid 1113
dc.identifier.contextkey 11682058
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_manuscripts/106
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/7020
dc.language.iso en
dc.relation.ispartofseries IS-J 9574
dc.source.bitstream archive/lib.dr.iastate.edu/ameslab_manuscripts/106/IS_J_9574.pdf|||Fri Jan 14 18:24:26 UTC 2022
dc.source.uri 10.1039/c7ta09480a
dc.subject.disciplines Condensed Matter Physics
dc.subject.disciplines Physical Chemistry
dc.title Chemical intuition for high thermoelectric performance in monolayer black phosphorus, α-arsenene and aW-antimonene
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isOrgUnitOfPublication 25913818-6714-4be5-89a6-f70c8facdf7e
relation.isOrgUnitOfPublication 4a05cd4d-8749-4cff-96b1-32eca381d930
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