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Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides
Engineering the thermal properties in solids is important for both fundamental physics ( e.g. electric and phonon transport) and device applications ( e.g. thermal insulating coating, thermoelectrics). In this paper, we report low thermal transport properties of four selenide compounds (BaAg 2 SnSe...
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| Published in: | Journal of materials chemistry. A, Materials for energy and sustainability Materials for energy and sustainability, 2019, Vol.7 (6), p.2589-2596 |
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| cites | cdi_FETCH-LOGICAL-c388t-30aa75c959025d7e383ea97f312a56626fa583c564bce98d4deb2e08bb47d2953 |
| container_end_page | 2596 |
| container_issue | 6 |
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| container_title | Journal of materials chemistry. A, Materials for energy and sustainability |
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| creator | Kuo, Jimmy Jiahong Aydemir, Umut Pöhls, Jan-Hendrik Zhou, Fei Yu, Guodong Faghaninia, Alireza Ricci, Francesco White, Mary Anne Rignanese, Gian-Marco Hautier, Geoffroy Jain, Anubhav Snyder, G. Jeffrey |
| description | Engineering the thermal properties in solids is important for both fundamental physics (
e.g.
electric and phonon transport) and device applications (
e.g.
thermal insulating coating, thermoelectrics). In this paper, we report low thermal transport properties of four selenide compounds (BaAg
2
SnSe
4
, BaCu
2
GeSe
4
, BaCu
2
SnSe
4
and SrCu
2
GeSe
4
) with experimentally-measured thermal conductivity as low as 0.31 ± 0.03 W m
−1
K
−1
at 673 K for BaAg
2
SnSe
4
. Density functional theory calculations predict
κ
< 0.3 W m
−1
K
−1
for BaAg
2
SnSe
4
due to scattering from weakly-bonded Ag–Ag dimers. Defect calculations suggest that achieving high hole doping levels in these materials could be challenging due to monovalent (
e.g.
, Ag) interstitials acting as hole killers, resulting in overall low electrical conductivity in these compounds. |
| doi_str_mv | 10.1039/C8TA09660K |
| format | article |
| fullrecord | <record><control><sourceid>proquest_osti_</sourceid><recordid>TN_cdi_osti_scitechconnect_1497956</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2175985001</sourcerecordid><originalsourceid>FETCH-LOGICAL-c388t-30aa75c959025d7e383ea97f312a56626fa583c564bce98d4deb2e08bb47d2953</originalsourceid><addsrcrecordid>eNpFkE9LAzEUxIMoWLQXP0HQmxDNn002OZaiViz0Us8hm31rU7a7bZJV-u1dqei7zDv8GGYGoRtGHxgV5nGu1zNqlKJvZ2jCqaSkLIw6__u1vkTTlLZ0PE2pMmaCFqsYPkKXcN_goc3Rtf0XzhuIO9di33f14HP4DPmIQ4cZ4YSRAh8GlyF2Lh5xgha6UEO6RheNaxNMf_UKvT8_recLsly9vM5nS-KF1pkI6lwpvZGGclmXILQAZ8pGMO6kUlw1TmrhpSoqD0bXRQ0VB6qrqihrbqS4Qrcn3z7lYJMPGfxmDNqBz5YVpjRSjdDdCdrH_jBAynbbD2PgNlnOSmm0pJSN1P2J8rFPKUJj9zHsxlaWUfuzqP1fVHwD0wNmRQ</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2175985001</pqid></control><display><type>article</type><title>Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides</title><source>Royal Society of Chemistry:Jisc Collections:Royal Society of Chemistry Read and Publish 2022-2024 (reading list)</source><creator>Kuo, Jimmy Jiahong ; Aydemir, Umut ; Pöhls, Jan-Hendrik ; Zhou, Fei ; Yu, Guodong ; Faghaninia, Alireza ; Ricci, Francesco ; White, Mary Anne ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Jain, Anubhav ; Snyder, G. Jeffrey</creator><creatorcontrib>Kuo, Jimmy Jiahong ; Aydemir, Umut ; Pöhls, Jan-Hendrik ; Zhou, Fei ; Yu, Guodong ; Faghaninia, Alireza ; Ricci, Francesco ; White, Mary Anne ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Jain, Anubhav ; Snyder, G. Jeffrey ; Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States) ; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)</creatorcontrib><description>Engineering the thermal properties in solids is important for both fundamental physics (
e.g.
electric and phonon transport) and device applications (
e.g.
thermal insulating coating, thermoelectrics). In this paper, we report low thermal transport properties of four selenide compounds (BaAg
2
SnSe
4
, BaCu
2
GeSe
4
, BaCu
2
SnSe
4
and SrCu
2
GeSe
4
) with experimentally-measured thermal conductivity as low as 0.31 ± 0.03 W m
−1
K
−1
at 673 K for BaAg
2
SnSe
4
. Density functional theory calculations predict
κ
< 0.3 W m
−1
K
−1
for BaAg
2
SnSe
4
due to scattering from weakly-bonded Ag–Ag dimers. Defect calculations suggest that achieving high hole doping levels in these materials could be challenging due to monovalent (
e.g.
, Ag) interstitials acting as hole killers, resulting in overall low electrical conductivity in these compounds.</description><identifier>ISSN: 2050-7488</identifier><identifier>EISSN: 2050-7496</identifier><identifier>DOI: 10.1039/C8TA09660K</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Bonding strength ; Density functional theory ; Dimers ; Electrical conductivity ; Electrical resistivity ; Heat conductivity ; Heat transfer ; Interstitials ; MATERIALS SCIENCE ; Mathematical analysis ; Selenide ; Selenides ; Thermal conductivity ; Thermal properties ; Thermodynamic properties ; Transport properties</subject><ispartof>Journal of materials chemistry. A, Materials for energy and sustainability, 2019, Vol.7 (6), p.2589-2596</ispartof><rights>Copyright Royal Society of Chemistry 2019</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c388t-30aa75c959025d7e383ea97f312a56626fa583c564bce98d4deb2e08bb47d2953</citedby><cites>FETCH-LOGICAL-c388t-30aa75c959025d7e383ea97f312a56626fa583c564bce98d4deb2e08bb47d2953</cites><orcidid>0000-0002-3434-1984 ; 0000-0001-8142-0004 ; 0000-0002-1422-1205 ; 0000-0001-9659-4648 ; 0000-0003-1754-2220 ; 0000-0002-1038-1295 ; 0000-0003-1414-8682 ; 0000000214221205 ; 0000000317542220 ; 0000000314148682 ; 0000000196594648 ; 0000000210381295 ; 0000000234341984 ; 0000000181420004</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,315,786,790,891,4043,27956,27957,27958</link.rule.ids><backlink>$$Uhttps://www.osti.gov/servlets/purl/1497956$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Kuo, Jimmy Jiahong</creatorcontrib><creatorcontrib>Aydemir, Umut</creatorcontrib><creatorcontrib>Pöhls, Jan-Hendrik</creatorcontrib><creatorcontrib>Zhou, Fei</creatorcontrib><creatorcontrib>Yu, Guodong</creatorcontrib><creatorcontrib>Faghaninia, Alireza</creatorcontrib><creatorcontrib>Ricci, Francesco</creatorcontrib><creatorcontrib>White, Mary Anne</creatorcontrib><creatorcontrib>Rignanese, Gian-Marco</creatorcontrib><creatorcontrib>Hautier, Geoffroy</creatorcontrib><creatorcontrib>Jain, Anubhav</creatorcontrib><creatorcontrib>Snyder, G. Jeffrey</creatorcontrib><creatorcontrib>Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)</creatorcontrib><creatorcontrib>Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)</creatorcontrib><title>Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides</title><title>Journal of materials chemistry. A, Materials for energy and sustainability</title><description>Engineering the thermal properties in solids is important for both fundamental physics (
e.g.
electric and phonon transport) and device applications (
e.g.
thermal insulating coating, thermoelectrics). In this paper, we report low thermal transport properties of four selenide compounds (BaAg
2
SnSe
4
, BaCu
2
GeSe
4
, BaCu
2
SnSe
4
and SrCu
2
GeSe
4
) with experimentally-measured thermal conductivity as low as 0.31 ± 0.03 W m
−1
K
−1
at 673 K for BaAg
2
SnSe
4
. Density functional theory calculations predict
κ
< 0.3 W m
−1
K
−1
for BaAg
2
SnSe
4
due to scattering from weakly-bonded Ag–Ag dimers. Defect calculations suggest that achieving high hole doping levels in these materials could be challenging due to monovalent (
e.g.
, Ag) interstitials acting as hole killers, resulting in overall low electrical conductivity in these compounds.</description><subject>Bonding strength</subject><subject>Density functional theory</subject><subject>Dimers</subject><subject>Electrical conductivity</subject><subject>Electrical resistivity</subject><subject>Heat conductivity</subject><subject>Heat transfer</subject><subject>Interstitials</subject><subject>MATERIALS SCIENCE</subject><subject>Mathematical analysis</subject><subject>Selenide</subject><subject>Selenides</subject><subject>Thermal conductivity</subject><subject>Thermal properties</subject><subject>Thermodynamic properties</subject><subject>Transport properties</subject><issn>2050-7488</issn><issn>2050-7496</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNpFkE9LAzEUxIMoWLQXP0HQmxDNn002OZaiViz0Us8hm31rU7a7bZJV-u1dqei7zDv8GGYGoRtGHxgV5nGu1zNqlKJvZ2jCqaSkLIw6__u1vkTTlLZ0PE2pMmaCFqsYPkKXcN_goc3Rtf0XzhuIO9di33f14HP4DPmIQ4cZ4YSRAh8GlyF2Lh5xgha6UEO6RheNaxNMf_UKvT8_recLsly9vM5nS-KF1pkI6lwpvZGGclmXILQAZ8pGMO6kUlw1TmrhpSoqD0bXRQ0VB6qrqihrbqS4Qrcn3z7lYJMPGfxmDNqBz5YVpjRSjdDdCdrH_jBAynbbD2PgNlnOSmm0pJSN1P2J8rFPKUJj9zHsxlaWUfuzqP1fVHwD0wNmRQ</recordid><startdate>2019</startdate><enddate>2019</enddate><creator>Kuo, Jimmy Jiahong</creator><creator>Aydemir, Umut</creator><creator>Pöhls, Jan-Hendrik</creator><creator>Zhou, Fei</creator><creator>Yu, Guodong</creator><creator>Faghaninia, Alireza</creator><creator>Ricci, Francesco</creator><creator>White, Mary Anne</creator><creator>Rignanese, Gian-Marco</creator><creator>Hautier, Geoffroy</creator><creator>Jain, Anubhav</creator><creator>Snyder, G. Jeffrey</creator><general>Royal Society of Chemistry</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SP</scope><scope>7SR</scope><scope>7ST</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>C1K</scope><scope>JG9</scope><scope>L7M</scope><scope>SOI</scope><scope>OIOZB</scope><scope>OTOTI</scope><orcidid>https://orcid.org/0000-0002-3434-1984</orcidid><orcidid>https://orcid.org/0000-0001-8142-0004</orcidid><orcidid>https://orcid.org/0000-0002-1422-1205</orcidid><orcidid>https://orcid.org/0000-0001-9659-4648</orcidid><orcidid>https://orcid.org/0000-0003-1754-2220</orcidid><orcidid>https://orcid.org/0000-0002-1038-1295</orcidid><orcidid>https://orcid.org/0000-0003-1414-8682</orcidid><orcidid>https://orcid.org/0000000214221205</orcidid><orcidid>https://orcid.org/0000000317542220</orcidid><orcidid>https://orcid.org/0000000314148682</orcidid><orcidid>https://orcid.org/0000000196594648</orcidid><orcidid>https://orcid.org/0000000210381295</orcidid><orcidid>https://orcid.org/0000000234341984</orcidid><orcidid>https://orcid.org/0000000181420004</orcidid></search><sort><creationdate>2019</creationdate><title>Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides</title><author>Kuo, Jimmy Jiahong ; Aydemir, Umut ; Pöhls, Jan-Hendrik ; Zhou, Fei ; Yu, Guodong ; Faghaninia, Alireza ; Ricci, Francesco ; White, Mary Anne ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Jain, Anubhav ; Snyder, G. Jeffrey</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c388t-30aa75c959025d7e383ea97f312a56626fa583c564bce98d4deb2e08bb47d2953</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>Bonding strength</topic><topic>Density functional theory</topic><topic>Dimers</topic><topic>Electrical conductivity</topic><topic>Electrical resistivity</topic><topic>Heat conductivity</topic><topic>Heat transfer</topic><topic>Interstitials</topic><topic>MATERIALS SCIENCE</topic><topic>Mathematical analysis</topic><topic>Selenide</topic><topic>Selenides</topic><topic>Thermal conductivity</topic><topic>Thermal properties</topic><topic>Thermodynamic properties</topic><topic>Transport properties</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kuo, Jimmy Jiahong</creatorcontrib><creatorcontrib>Aydemir, Umut</creatorcontrib><creatorcontrib>Pöhls, Jan-Hendrik</creatorcontrib><creatorcontrib>Zhou, Fei</creatorcontrib><creatorcontrib>Yu, Guodong</creatorcontrib><creatorcontrib>Faghaninia, Alireza</creatorcontrib><creatorcontrib>Ricci, Francesco</creatorcontrib><creatorcontrib>White, Mary Anne</creatorcontrib><creatorcontrib>Rignanese, Gian-Marco</creatorcontrib><creatorcontrib>Hautier, Geoffroy</creatorcontrib><creatorcontrib>Jain, Anubhav</creatorcontrib><creatorcontrib>Snyder, G. Jeffrey</creatorcontrib><creatorcontrib>Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)</creatorcontrib><creatorcontrib>Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)</creatorcontrib><collection>CrossRef</collection><collection>Electronics & Communications Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Environment Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Environment Abstracts</collection><collection>OSTI.GOV - Hybrid</collection><collection>OSTI.GOV</collection><jtitle>Journal of materials chemistry. A, Materials for energy and sustainability</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kuo, Jimmy Jiahong</au><au>Aydemir, Umut</au><au>Pöhls, Jan-Hendrik</au><au>Zhou, Fei</au><au>Yu, Guodong</au><au>Faghaninia, Alireza</au><au>Ricci, Francesco</au><au>White, Mary Anne</au><au>Rignanese, Gian-Marco</au><au>Hautier, Geoffroy</au><au>Jain, Anubhav</au><au>Snyder, G. Jeffrey</au><aucorp>Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)</aucorp><aucorp>Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides</atitle><jtitle>Journal of materials chemistry. A, Materials for energy and sustainability</jtitle><date>2019</date><risdate>2019</risdate><volume>7</volume><issue>6</issue><spage>2589</spage><epage>2596</epage><pages>2589-2596</pages><issn>2050-7488</issn><eissn>2050-7496</eissn><notes>AC52-07NA27344; AC02-05CH11231; 1334713; 1334351; 1333335</notes><notes>LLNL-JRNL-759504</notes><notes>NSERC CREATE</notes><notes>Dalhousie Research in Energy, Advanced Materials and Sustainability (DREAMS)</notes><notes>National Science Foundation (NSF)</notes><notes>USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division</notes><notes>USDOE National Nuclear Security Administration (NNSA)</notes><abstract>Engineering the thermal properties in solids is important for both fundamental physics (
e.g.
electric and phonon transport) and device applications (
e.g.
thermal insulating coating, thermoelectrics). In this paper, we report low thermal transport properties of four selenide compounds (BaAg
2
SnSe
4
, BaCu
2
GeSe
4
, BaCu
2
SnSe
4
and SrCu
2
GeSe
4
) with experimentally-measured thermal conductivity as low as 0.31 ± 0.03 W m
−1
K
−1
at 673 K for BaAg
2
SnSe
4
. Density functional theory calculations predict
κ
< 0.3 W m
−1
K
−1
for BaAg
2
SnSe
4
due to scattering from weakly-bonded Ag–Ag dimers. Defect calculations suggest that achieving high hole doping levels in these materials could be challenging due to monovalent (
e.g.
, Ag) interstitials acting as hole killers, resulting in overall low electrical conductivity in these compounds.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><doi>10.1039/C8TA09660K</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0002-3434-1984</orcidid><orcidid>https://orcid.org/0000-0001-8142-0004</orcidid><orcidid>https://orcid.org/0000-0002-1422-1205</orcidid><orcidid>https://orcid.org/0000-0001-9659-4648</orcidid><orcidid>https://orcid.org/0000-0003-1754-2220</orcidid><orcidid>https://orcid.org/0000-0002-1038-1295</orcidid><orcidid>https://orcid.org/0000-0003-1414-8682</orcidid><orcidid>https://orcid.org/0000000214221205</orcidid><orcidid>https://orcid.org/0000000317542220</orcidid><orcidid>https://orcid.org/0000000314148682</orcidid><orcidid>https://orcid.org/0000000196594648</orcidid><orcidid>https://orcid.org/0000000210381295</orcidid><orcidid>https://orcid.org/0000000234341984</orcidid><orcidid>https://orcid.org/0000000181420004</orcidid><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 2050-7488 |
| ispartof | Journal of materials chemistry. A, Materials for energy and sustainability, 2019, Vol.7 (6), p.2589-2596 |
| issn | 2050-7488 2050-7496 |
| language | eng |
| recordid | cdi_osti_scitechconnect_1497956 |
| source | Royal Society of Chemistry:Jisc Collections:Royal Society of Chemistry Read and Publish 2022-2024 (reading list) |
| subjects | Bonding strength Density functional theory Dimers Electrical conductivity Electrical resistivity Heat conductivity Heat transfer Interstitials MATERIALS SCIENCE Mathematical analysis Selenide Selenides Thermal conductivity Thermal properties Thermodynamic properties Transport properties |
| title | Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides |
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