Thermoelectric properties of Janus MXY (M = Pd, Pt; X, Y = S, Se, Te) transition-metal dichalcogenide monolayers from first principles
In this paper, the thermoelectric (TE) properties of Janus MXY monolayers (M = Pd, Pt; X, Y = S, Se, Te) are systematically studied using first principles and the Boltzmann transport theory. The thermal conductivity (k), Seebeck coefficient (S), power factor (PF), and TE figure of merit (ZT) are cal...
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| Veröffentlicht in: | Journal of applied physics 2020-01, Vol.127 (3) |
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| creator | Tao, Wang-Li Lan, Jun-Qing Hu, Cui-E Cheng, Yan Zhu, Jun Geng, Hua-Yun |
| description | In this paper, the thermoelectric (TE) properties of Janus MXY monolayers (M = Pd, Pt; X, Y = S, Se, Te) are systematically studied using first principles and the Boltzmann transport theory. The thermal conductivity (k), Seebeck coefficient (S), power factor (PF), and TE figure of merit (ZT) are calculated accurately for various carrier concentrations. The lattice thermal conductivities of these six materials sequentially decrease in the order PtSSe, PtSTe, PtSeTe, PdSSe, PdSTe, and PdSeTe. PdSeTe and PtSeTe monolayers have a high ZT close to one at 300 K. In addition, we predicted the TE properties at high temperatures and found that the maximum ZT (2.54) is achieved for a monolayer of PtSeTe at 900 K. The structural and electronic properties of these six Janus transition-metal dichalcogenide (TMD) monolayers were systematically studied from first principles. Our results show that all six materials are semiconductors with bandgaps between 0.77 eV and 2.26 eV at the Heyd-Scuseria-Ernzerhof (HSE06) level. The present work indicates that the Janus MXY TMD monolayers (M = Pd, Pt; X, Y = S, Se, Te) are potentially TE materials. |
| doi_str_mv | 10.1063/1.5130741 |
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The thermal conductivity (k), Seebeck coefficient (S), power factor (PF), and TE figure of merit (ZT) are calculated accurately for various carrier concentrations. The lattice thermal conductivities of these six materials sequentially decrease in the order PtSSe, PtSTe, PtSeTe, PdSSe, PdSTe, and PdSeTe. PdSeTe and PtSeTe monolayers have a high ZT close to one at 300 K. In addition, we predicted the TE properties at high temperatures and found that the maximum ZT (2.54) is achieved for a monolayer of PtSeTe at 900 K. The structural and electronic properties of these six Janus transition-metal dichalcogenide (TMD) monolayers were systematically studied from first principles. Our results show that all six materials are semiconductors with bandgaps between 0.77 eV and 2.26 eV at the Heyd-Scuseria-Ernzerhof (HSE06) level. The present work indicates that the Janus MXY TMD monolayers (M = Pd, Pt; X, Y = S, Se, Te) are potentially TE materials.</description><identifier>ISSN: 0021-8979</identifier><identifier>EISSN: 1089-7550</identifier><identifier>DOI: 10.1063/1.5130741</identifier><identifier>CODEN: JAPIAU</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Applied physics ; Carrier density ; Chalcogenides ; Electronic properties ; Figure of merit ; First principles ; Mathematical analysis ; Monolayers ; Palladium ; Platinum ; Power factor ; Seebeck effect ; Tellurium ; Thermal conductivity ; Thermoelectricity ; Transition metal compounds ; Transport theory ; Yttrium</subject><ispartof>Journal of applied physics, 2020-01, Vol.127 (3)</ispartof><rights>Author(s)</rights><rights>2020 Author(s). Published under license by AIP Publishing.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c327t-93e8c9d431dc3744802c002c6b1240fb079375ec97b5b9b67f2c3312c525dc4c3</citedby><cites>FETCH-LOGICAL-c327t-93e8c9d431dc3744802c002c6b1240fb079375ec97b5b9b67f2c3312c525dc4c3</cites><orcidid>0000-0002-9020-3025</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/jap/article-lookup/doi/10.1063/1.5130741$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>314,776,780,790,4498,27901,27902,76126</link.rule.ids></links><search><creatorcontrib>Tao, Wang-Li</creatorcontrib><creatorcontrib>Lan, Jun-Qing</creatorcontrib><creatorcontrib>Hu, Cui-E</creatorcontrib><creatorcontrib>Cheng, Yan</creatorcontrib><creatorcontrib>Zhu, Jun</creatorcontrib><creatorcontrib>Geng, Hua-Yun</creatorcontrib><title>Thermoelectric properties of Janus MXY (M = Pd, Pt; X, Y = S, Se, Te) transition-metal dichalcogenide monolayers from first principles</title><title>Journal of applied physics</title><description>In this paper, the thermoelectric (TE) properties of Janus MXY monolayers (M = Pd, Pt; X, Y = S, Se, Te) are systematically studied using first principles and the Boltzmann transport theory. The thermal conductivity (k), Seebeck coefficient (S), power factor (PF), and TE figure of merit (ZT) are calculated accurately for various carrier concentrations. The lattice thermal conductivities of these six materials sequentially decrease in the order PtSSe, PtSTe, PtSeTe, PdSSe, PdSTe, and PdSeTe. PdSeTe and PtSeTe monolayers have a high ZT close to one at 300 K. In addition, we predicted the TE properties at high temperatures and found that the maximum ZT (2.54) is achieved for a monolayer of PtSeTe at 900 K. The structural and electronic properties of these six Janus transition-metal dichalcogenide (TMD) monolayers were systematically studied from first principles. Our results show that all six materials are semiconductors with bandgaps between 0.77 eV and 2.26 eV at the Heyd-Scuseria-Ernzerhof (HSE06) level. The present work indicates that the Janus MXY TMD monolayers (M = Pd, Pt; X, Y = S, Se, Te) are potentially TE materials.</description><subject>Applied physics</subject><subject>Carrier density</subject><subject>Chalcogenides</subject><subject>Electronic properties</subject><subject>Figure of merit</subject><subject>First principles</subject><subject>Mathematical analysis</subject><subject>Monolayers</subject><subject>Palladium</subject><subject>Platinum</subject><subject>Power factor</subject><subject>Seebeck effect</subject><subject>Tellurium</subject><subject>Thermal conductivity</subject><subject>Thermoelectricity</subject><subject>Transition metal compounds</subject><subject>Transport theory</subject><subject>Yttrium</subject><issn>0021-8979</issn><issn>1089-7550</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp9kE9Lw0AQxRdRsFYPfoMFLypN3c0m3SziQYp_URSsoKeQTCZ2S5Ktu1uhN69e_JB-ElNa9CB4GAaGH-_Ne4TsctbnbCCOeD_mgsmIr5EOZ4kKZByzddJhLORBoqTaJFvOTRjjPBGqQz5HY7S1wQrBWw10as0UrdfoqCnpddbMHL19eqb7t1_vHyft3Bc9eu-P6VOPPq9ODz36gD06wgPqbdY47bVpghp9VtFCwzirwLxgowuktWlMlc3ROlpaU9NSW-dbU92AnlbotslGmVUOd1a7Sx7Pz0bDy-Dm7uJqeHoTgAilD5TABFQRCV6AkFGUsBDahDDIeRixMmdSCRkjKJnHucoHsgxBCB5CHMYFRCC6ZG-p2-Z9naHz6cTMbNNapqEQSiQsjpKWOlhSYI1zFsu0_bTO7DzlLF3UnfJ0VXfLHi5ZB9pniwZ-4Ddjf8F0WpT_wX-VvwEhk5CJ</recordid><startdate>20200121</startdate><enddate>20200121</enddate><creator>Tao, Wang-Li</creator><creator>Lan, Jun-Qing</creator><creator>Hu, Cui-E</creator><creator>Cheng, Yan</creator><creator>Zhu, Jun</creator><creator>Geng, Hua-Yun</creator><general>American Institute of Physics</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0002-9020-3025</orcidid></search><sort><creationdate>20200121</creationdate><title>Thermoelectric properties of Janus MXY (M = Pd, Pt; X, Y = S, Se, Te) transition-metal dichalcogenide monolayers from first principles</title><author>Tao, Wang-Li ; Lan, Jun-Qing ; Hu, Cui-E ; Cheng, Yan ; Zhu, Jun ; Geng, Hua-Yun</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c327t-93e8c9d431dc3744802c002c6b1240fb079375ec97b5b9b67f2c3312c525dc4c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Applied physics</topic><topic>Carrier density</topic><topic>Chalcogenides</topic><topic>Electronic properties</topic><topic>Figure of merit</topic><topic>First principles</topic><topic>Mathematical analysis</topic><topic>Monolayers</topic><topic>Palladium</topic><topic>Platinum</topic><topic>Power factor</topic><topic>Seebeck effect</topic><topic>Tellurium</topic><topic>Thermal conductivity</topic><topic>Thermoelectricity</topic><topic>Transition metal compounds</topic><topic>Transport theory</topic><topic>Yttrium</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Tao, Wang-Li</creatorcontrib><creatorcontrib>Lan, Jun-Qing</creatorcontrib><creatorcontrib>Hu, Cui-E</creatorcontrib><creatorcontrib>Cheng, Yan</creatorcontrib><creatorcontrib>Zhu, Jun</creatorcontrib><creatorcontrib>Geng, Hua-Yun</creatorcontrib><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of applied physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Tao, Wang-Li</au><au>Lan, Jun-Qing</au><au>Hu, Cui-E</au><au>Cheng, Yan</au><au>Zhu, Jun</au><au>Geng, Hua-Yun</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Thermoelectric properties of Janus MXY (M = Pd, Pt; X, Y = S, Se, Te) transition-metal dichalcogenide monolayers from first principles</atitle><jtitle>Journal of applied physics</jtitle><date>2020-01-21</date><risdate>2020</risdate><volume>127</volume><issue>3</issue><issn>0021-8979</issn><eissn>1089-7550</eissn><coden>JAPIAU</coden><abstract>In this paper, the thermoelectric (TE) properties of Janus MXY monolayers (M = Pd, Pt; X, Y = S, Se, Te) are systematically studied using first principles and the Boltzmann transport theory. The thermal conductivity (k), Seebeck coefficient (S), power factor (PF), and TE figure of merit (ZT) are calculated accurately for various carrier concentrations. The lattice thermal conductivities of these six materials sequentially decrease in the order PtSSe, PtSTe, PtSeTe, PdSSe, PdSTe, and PdSeTe. PdSeTe and PtSeTe monolayers have a high ZT close to one at 300 K. In addition, we predicted the TE properties at high temperatures and found that the maximum ZT (2.54) is achieved for a monolayer of PtSeTe at 900 K. The structural and electronic properties of these six Janus transition-metal dichalcogenide (TMD) monolayers were systematically studied from first principles. Our results show that all six materials are semiconductors with bandgaps between 0.77 eV and 2.26 eV at the Heyd-Scuseria-Ernzerhof (HSE06) level. The present work indicates that the Janus MXY TMD monolayers (M = Pd, Pt; X, Y = S, Se, Te) are potentially TE materials.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/1.5130741</doi><tpages>10</tpages><orcidid>https://orcid.org/0000-0002-9020-3025</orcidid></addata></record> |
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| subjects | Applied physics Carrier density Chalcogenides Electronic properties Figure of merit First principles Mathematical analysis Monolayers Palladium Platinum Power factor Seebeck effect Tellurium Thermal conductivity Thermoelectricity Transition metal compounds Transport theory Yttrium |
| title | Thermoelectric properties of Janus MXY (M = Pd, Pt; X, Y = S, Se, Te) transition-metal dichalcogenide monolayers from first principles |
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