Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions
The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known. We demonstrate, through a first-principles lattice-dynamics study, that the high-temperature Cmcm phase is a dynamic average over lower-symmetry minima separated by very small energetic barriers. Compared...
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| Veröffentlicht in: | Physical review letters 2016-08, Vol.117 (7), p.075502-075502 |
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| container_title | Physical review letters |
| container_volume | 117 |
| creator | Skelton, Jonathan M Burton, Lee A Parker, Stephen C Walsh, Aron Kim, Chang-Eun Soon, Aloysius Buckeridge, John Sokol, Alexey A Catlow, C Richard A Togo, Atsushi Tanaka, Isao |
| description | The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known. We demonstrate, through a first-principles lattice-dynamics study, that the high-temperature Cmcm phase is a dynamic average over lower-symmetry minima separated by very small energetic barriers. Compared to the low-temperature Pnma phase, the Cmcm phase displays a phonon softening and enhanced three-phonon scattering, leading to an anharmonic damping of the low-frequency modes and hence the thermal transport. We develop a renormalization scheme to quantify the effect of the soft modes on the calculated properties, and confirm that the anharmonicity is an inherent feature of the Cmcm phase. These results suggest a design concept for thermal insulators and thermoelectric materials, based on displacive instabilities, and highlight the power of lattice-dynamics calculations for materials characterization. |
| doi_str_mv | 10.1103/PhysRevLett.117.075502 |
| format | Article |
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These results suggest a design concept for thermal insulators and thermoelectric materials, based on displacive instabilities, and highlight the power of lattice-dynamics calculations for materials characterization.</description><subject>Anharmonicity</subject><subject>Instability</subject><subject>Insulators</subject><subject>Mathematical analysis</subject><subject>Phonons</subject><subject>Semiconductors</subject><subject>Softening</subject><subject>Thermoelectric materials</subject><issn>0031-9007</issn><issn>1079-7114</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNqNkE9LwzAchoMobk6_wsjRS2f-Nom3MdQJE4eb55G2v9jKmswmFfbtLTjvnl54ed738CA0pWRGKeF36_oY3-B7BSkNhZoRJSVhZ2hMiTKZolScozEhnGaGEDVCVzF-EkIoy_UlGjElc26UGKNi7mvbtcE3ZZOOuPE41YCXzUedbaE9QGdT3wFetGWL17WNgIPDG7-Be7wJLuGXUEHE1ld4W3cA2boOPnj87NMwLVMTfLxGF87uI9yccoLeHx-2i2W2en16XsxXWckFTZkwBXOypLa0zmlSCmCWKWoKIitdSWO109aBqRg40DkzjnDiChBaMWGZ5RN0-_t76MJXDzHt2iaWsN9bD6GPO6q5zPPBhv4HSkUuleFiQKcntC9aqHaHrmltd9z9KeQ_ozx2NQ</recordid><startdate>20160812</startdate><enddate>20160812</enddate><creator>Skelton, Jonathan M</creator><creator>Burton, Lee A</creator><creator>Parker, Stephen C</creator><creator>Walsh, Aron</creator><creator>Kim, Chang-Eun</creator><creator>Soon, Aloysius</creator><creator>Buckeridge, John</creator><creator>Sokol, Alexey A</creator><creator>Catlow, C Richard A</creator><creator>Togo, Atsushi</creator><creator>Tanaka, Isao</creator><scope>NPM</scope><scope>7X8</scope><scope>7U5</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope></search><sort><creationdate>20160812</creationdate><title>Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions</title><author>Skelton, Jonathan M ; Burton, Lee A ; Parker, Stephen C ; Walsh, Aron ; Kim, Chang-Eun ; Soon, Aloysius ; Buckeridge, John ; Sokol, Alexey A ; Catlow, C Richard A ; Togo, Atsushi ; Tanaka, Isao</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c341t-49b2f5c1acaff80c4e2a2719b05d8d59a8f8afe9d2efe8629f030fbe48724a2a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Anharmonicity</topic><topic>Instability</topic><topic>Insulators</topic><topic>Mathematical analysis</topic><topic>Phonons</topic><topic>Semiconductors</topic><topic>Softening</topic><topic>Thermoelectric materials</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Skelton, Jonathan M</creatorcontrib><creatorcontrib>Burton, Lee A</creatorcontrib><creatorcontrib>Parker, Stephen C</creatorcontrib><creatorcontrib>Walsh, Aron</creatorcontrib><creatorcontrib>Kim, Chang-Eun</creatorcontrib><creatorcontrib>Soon, Aloysius</creatorcontrib><creatorcontrib>Buckeridge, John</creatorcontrib><creatorcontrib>Sokol, Alexey A</creatorcontrib><creatorcontrib>Catlow, C Richard A</creatorcontrib><creatorcontrib>Togo, Atsushi</creatorcontrib><creatorcontrib>Tanaka, Isao</creatorcontrib><collection>PubMed</collection><collection>MEDLINE - Academic</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Physical review letters</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Skelton, Jonathan M</au><au>Burton, Lee A</au><au>Parker, Stephen C</au><au>Walsh, Aron</au><au>Kim, Chang-Eun</au><au>Soon, Aloysius</au><au>Buckeridge, John</au><au>Sokol, Alexey A</au><au>Catlow, C Richard A</au><au>Togo, Atsushi</au><au>Tanaka, Isao</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions</atitle><jtitle>Physical review letters</jtitle><addtitle>Phys Rev Lett</addtitle><date>2016-08-12</date><risdate>2016</risdate><volume>117</volume><issue>7</issue><spage>075502</spage><epage>075502</epage><pages>075502-075502</pages><issn>0031-9007</issn><eissn>1079-7114</eissn><abstract>The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known. 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| source | American Physical Society Journals |
| subjects | Anharmonicity Instability Insulators Mathematical analysis Phonons Semiconductors Softening Thermoelectric materials |
| title | Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions |
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