Phonon spectrum and thermoelectric properties of square/octagon structure of bismuth monolayer
First-principles calculation and Boltzmann transport theory have been combined to comparatively investigate the band structure, phonon spectrum, lattice thermal conductivity, electronic transport property, Seebeck coefficient, and figure of merit of square/octagon (s/o)-bismuth monolayer. Calculatio...
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| Veröffentlicht in: | RSC advances 2021-01, Vol.11 (9), p.517-5117 |
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| creator | Wu, C. Y Li, X. L Han, J. C Gong, H. R Zhou, S. F |
| description | First-principles calculation and Boltzmann transport theory have been combined to comparatively investigate the band structure, phonon spectrum, lattice thermal conductivity, electronic transport property, Seebeck coefficient, and figure of merit of square/octagon (s/o)-bismuth monolayer. Calculations reveal that the thermoelectric properties of s/o-bismuth monolayer are better than that of β-bismuth monolayer, which should be mainly due to the low lattice thermal conductivity and weakened coupling of electrons and phonons. It is also found that the phonon frequency and group velocity could play dominant roles in determining the magnitude of the lattice thermal conductivity of s/o-bismuth monolayer. Furthermore, the Seebeck coefficient and figure of merit of s/o-bismuth monolayer are higher than those of β-bismuth monolayer. The derived results are in good agreement with other theoretical results in the literature, and could provide a deep understanding of thermoelectric properties of the bismuth monolayer materials.
First-principles calculation and Boltzmann transport theory have been combined to comparatively investigate the electronic structure, phonon spectrum, and thermoelectric properties of square/octagon (s/o)-bismuth monolayer. |
| doi_str_mv | 10.1039/d0ra08838b |
| format | Article |
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First-principles calculation and Boltzmann transport theory have been combined to comparatively investigate the electronic structure, phonon spectrum, and thermoelectric properties of square/octagon (s/o)-bismuth monolayer.</description><identifier>ISSN: 2046-2069</identifier><identifier>EISSN: 2046-2069</identifier><identifier>DOI: 10.1039/d0ra08838b</identifier><identifier>PMID: 35733442</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Bismuth ; Chemistry ; Electron transport ; Figure of merit ; First principles ; Group velocity ; Heat conductivity ; Heat transfer ; Mathematical analysis ; Monolayers ; Phonons ; Seebeck effect ; Thermal conductivity ; Thermoelectricity ; Transport properties ; Transport theory</subject><ispartof>RSC advances, 2021-01, Vol.11 (9), p.517-5117</ispartof><rights>Copyright Royal Society of Chemistry 2021</rights><rights>This journal is © The Royal Society of Chemistry 2021 The Royal Society of Chemistry</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c405t-ecd883a64b14a582f94f47ca4a86af02a2bdc82398e13adf0c659fb3ed499f883</citedby><cites>FETCH-LOGICAL-c405t-ecd883a64b14a582f94f47ca4a86af02a2bdc82398e13adf0c659fb3ed499f883</cites><orcidid>0000-0001-7600-0611</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC9133997/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC9133997/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,727,780,784,864,885,27924,27925,53791,53793</link.rule.ids></links><search><creatorcontrib>Wu, C. Y</creatorcontrib><creatorcontrib>Li, X. L</creatorcontrib><creatorcontrib>Han, J. C</creatorcontrib><creatorcontrib>Gong, H. R</creatorcontrib><creatorcontrib>Zhou, S. F</creatorcontrib><title>Phonon spectrum and thermoelectric properties of square/octagon structure of bismuth monolayer</title><title>RSC advances</title><description>First-principles calculation and Boltzmann transport theory have been combined to comparatively investigate the band structure, phonon spectrum, lattice thermal conductivity, electronic transport property, Seebeck coefficient, and figure of merit of square/octagon (s/o)-bismuth monolayer. Calculations reveal that the thermoelectric properties of s/o-bismuth monolayer are better than that of β-bismuth monolayer, which should be mainly due to the low lattice thermal conductivity and weakened coupling of electrons and phonons. It is also found that the phonon frequency and group velocity could play dominant roles in determining the magnitude of the lattice thermal conductivity of s/o-bismuth monolayer. Furthermore, the Seebeck coefficient and figure of merit of s/o-bismuth monolayer are higher than those of β-bismuth monolayer. The derived results are in good agreement with other theoretical results in the literature, and could provide a deep understanding of thermoelectric properties of the bismuth monolayer materials.
First-principles calculation and Boltzmann transport theory have been combined to comparatively investigate the electronic structure, phonon spectrum, and thermoelectric properties of square/octagon (s/o)-bismuth monolayer.</description><subject>Bismuth</subject><subject>Chemistry</subject><subject>Electron transport</subject><subject>Figure of merit</subject><subject>First principles</subject><subject>Group velocity</subject><subject>Heat conductivity</subject><subject>Heat transfer</subject><subject>Mathematical analysis</subject><subject>Monolayers</subject><subject>Phonons</subject><subject>Seebeck effect</subject><subject>Thermal conductivity</subject><subject>Thermoelectricity</subject><subject>Transport properties</subject><subject>Transport theory</subject><issn>2046-2069</issn><issn>2046-2069</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNpdkc1LJDEQxcOiqKgX70KDFxFG00k6k1wEv10QVpb1aqhOV5yW7k6bpAX_ezOOuO7WJUXq9x5VPEL2SnpcUq5PGhqAKsVV_YNsMSrkjFGp1771m2Q3xmeaS1Ylk-UG2eTVnHMh2BZ5vF_4wQ9FHNGmMPUFDE2RFhh6j93yq7XFGPyIIbUYC--K-DJBwBNvEzwthVll0xRwOavb2E9pUfTZs4M3DDtk3UEXcffz3SYP11d_Lm5nd79ufl6c3c2soFWaoW3yCSBFXQqoFHNaODG3IEBJcJQBqxurGNcKSw6No1ZW2tUcG6G1y9JtcrryHae6x8bikAJ0ZgxtD-HNeGjNv5OhXZgn_2p0ybnW82xw-GkQ_MuEMZm-jRa7Dgb0UzRMKsoEY0xk9OA_9NlPYcjnGSYUk0xXXGfqaEXZ4GMM6L6WKalZJmcu6e-zj-TOM7y_gkO0X9zfZPk73hGWcw</recordid><startdate>20210127</startdate><enddate>20210127</enddate><creator>Wu, C. Y</creator><creator>Li, X. L</creator><creator>Han, J. C</creator><creator>Gong, H. R</creator><creator>Zhou, S. F</creator><general>Royal Society of Chemistry</general><general>The Royal Society of Chemistry</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>7X8</scope><scope>5PM</scope><orcidid>https://orcid.org/0000-0001-7600-0611</orcidid></search><sort><creationdate>20210127</creationdate><title>Phonon spectrum and thermoelectric properties of square/octagon structure of bismuth monolayer</title><author>Wu, C. Y ; Li, X. L ; Han, J. C ; Gong, H. R ; Zhou, S. F</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c405t-ecd883a64b14a582f94f47ca4a86af02a2bdc82398e13adf0c659fb3ed499f883</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Bismuth</topic><topic>Chemistry</topic><topic>Electron transport</topic><topic>Figure of merit</topic><topic>First principles</topic><topic>Group velocity</topic><topic>Heat conductivity</topic><topic>Heat transfer</topic><topic>Mathematical analysis</topic><topic>Monolayers</topic><topic>Phonons</topic><topic>Seebeck effect</topic><topic>Thermal conductivity</topic><topic>Thermoelectricity</topic><topic>Transport properties</topic><topic>Transport theory</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wu, C. Y</creatorcontrib><creatorcontrib>Li, X. L</creatorcontrib><creatorcontrib>Han, J. C</creatorcontrib><creatorcontrib>Gong, H. R</creatorcontrib><creatorcontrib>Zhou, S. F</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>RSC advances</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Wu, C. Y</au><au>Li, X. L</au><au>Han, J. C</au><au>Gong, H. R</au><au>Zhou, S. F</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Phonon spectrum and thermoelectric properties of square/octagon structure of bismuth monolayer</atitle><jtitle>RSC advances</jtitle><date>2021-01-27</date><risdate>2021</risdate><volume>11</volume><issue>9</issue><spage>517</spage><epage>5117</epage><pages>517-5117</pages><issn>2046-2069</issn><eissn>2046-2069</eissn><abstract>First-principles calculation and Boltzmann transport theory have been combined to comparatively investigate the band structure, phonon spectrum, lattice thermal conductivity, electronic transport property, Seebeck coefficient, and figure of merit of square/octagon (s/o)-bismuth monolayer. Calculations reveal that the thermoelectric properties of s/o-bismuth monolayer are better than that of β-bismuth monolayer, which should be mainly due to the low lattice thermal conductivity and weakened coupling of electrons and phonons. It is also found that the phonon frequency and group velocity could play dominant roles in determining the magnitude of the lattice thermal conductivity of s/o-bismuth monolayer. Furthermore, the Seebeck coefficient and figure of merit of s/o-bismuth monolayer are higher than those of β-bismuth monolayer. The derived results are in good agreement with other theoretical results in the literature, and could provide a deep understanding of thermoelectric properties of the bismuth monolayer materials.
First-principles calculation and Boltzmann transport theory have been combined to comparatively investigate the electronic structure, phonon spectrum, and thermoelectric properties of square/octagon (s/o)-bismuth monolayer.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><pmid>35733442</pmid><doi>10.1039/d0ra08838b</doi><tpages>11</tpages><orcidid>https://orcid.org/0000-0001-7600-0611</orcidid><oa>free_for_read</oa></addata></record> |
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| source | DOAJ Directory of Open Access Journals; Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals; PubMed Central Open Access; PubMed Central |
| subjects | Bismuth Chemistry Electron transport Figure of merit First principles Group velocity Heat conductivity Heat transfer Mathematical analysis Monolayers Phonons Seebeck effect Thermal conductivity Thermoelectricity Transport properties Transport theory |
| title | Phonon spectrum and thermoelectric properties of square/octagon structure of bismuth monolayer |
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