{"id":"https://openalex.org/W2941879819","doi":"https://doi.org/10.1063/1.5088165","title":"First-principles assessment of thermoelectric properties of CuFeS2","display_name":"First-principles assessment of thermoelectric properties of CuFeS2","publication_year":2019,"publication_date":"2019-03-22","ids":{"openalex":"https://openalex.org/W2941879819","doi":"https://doi.org/10.1063/1.5088165","mag":"2941879819"},"language":"en","primary_location":{"id":"doi:10.1063/1.5088165","doi":"https://doi.org/10.1063/1.5088165","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.5088165","pdf_url":null,"source":{"id":"https://openalex.org/S187991544","display_name":"Journal of Applied Physics","issn_l":"0021-8979","issn":["0021-8979","1089-7550","1520-8850"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Applied Physics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://www.osti.gov/servlets/purl/1529974","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101457092","display_name":"Junsoo Park","orcid":"https://orcid.org/0000-0002-7824-8159","observed_orcids":["https://orcid.org/0000-0002-7824-8159"]},"institutions":[{"id":"https://openalex.org/I161318765","display_name":"University of California, Los Angeles","ror":"https://ror.org/046rm7j60","country_code":"US","type":"education","lineage":["https://openalex.org/I161318765"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Junsoo Park","raw_affiliation_strings":["Department of Materials Science and Engineering, University of California 1 , Los Angeles, California 90095, USA"],"raw_orcid":"https://orcid.org/0000-0002-7824-8159","affiliations":[{"raw_affiliation_string":"Department of Materials Science and Engineering, University of California 1 , Los Angeles, California 90095, USA","institution_ids":["https://openalex.org/I161318765"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043458629","display_name":"Yi Xia","orcid":"https://orcid.org/0000-0001-5386-3975","observed_orcids":["https://orcid.org/0000-0001-5386-3975"]},"institutions":[{"id":"https://openalex.org/I111979921","display_name":"Northwestern University","ror":"https://ror.org/000e0be47","country_code":"US","type":"education","lineage":["https://openalex.org/I111979921"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yi Xia","raw_affiliation_strings":["Department of Materials Science and Engineering, Northwestern University 2 , Evanston, Illinois 60208, USA"],"raw_orcid":"https://orcid.org/0000-0001-5386-3975","affiliations":[{"raw_affiliation_string":"Department of Materials Science and Engineering, Northwestern University 2 , Evanston, Illinois 60208, USA","institution_ids":["https://openalex.org/I111979921"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5029287546","display_name":"Vidvuds Ozoli\u0146\u0161","orcid":"https://orcid.org/0000-0002-3810-1451","observed_orcids":["https://orcid.org/0000-0002-3810-1451"]},"institutions":[{"id":"https://openalex.org/I32971472","display_name":"Yale University","ror":"https://ror.org/03v76x132","country_code":"US","type":"education","lineage":["https://openalex.org/I32971472"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Vidvuds Ozoli\u0146\u0161","raw_affiliation_strings":["Department of Applied Physics, Yale University 3 , New Haven, Connecticut 06511, USA","Energy Sciences Institute, Yale University 4 , West Haven, Connecticut 06516, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Applied Physics, Yale University 3 , New Haven, Connecticut 06511, USA","institution_ids":["https://openalex.org/I32971472"]},{"raw_affiliation_string":"Energy Sciences Institute, Yale University 4 , West Haven, Connecticut 06516, USA","institution_ids":["https://openalex.org/I32971472"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":1.6132,"has_fulltext":true,"cited_by_count":31,"citation_normalized_percentile":{"value":0.82267637,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"125","issue":"12","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10440","display_name":"Advanced Thermoelectric Materials and Devices","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10440","display_name":"Advanced Thermoelectric Materials and Devices","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11277","display_name":"Thermal properties of materials","score":0.0,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13251","display_name":"Electrical and Thermal Properties of Materials","score":0.0,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/chalcopyrite","display_name":"chalcopyrite","score":0.9940000176429749},{"id":"https://openalex.org/keywords/thermoelectric-properties","display_name":"thermoelectric properties","score":0.9390000104904175},{"id":"https://openalex.org/keywords/seebeck-coefficient","display_name":"Seebeck coefficient","score":0.8539999723434448},{"id":"https://openalex.org/keywords/power-factor","display_name":"power factor","score":0.7110000252723694},{"id":"https://openalex.org/keywords/carrier-lifetime","display_name":"carrier lifetime","score":0.6290000081062317},{"id":"https://openalex.org/keywords/electron-acoustic-phonon-scattering","display_name":"electron-acoustic phonon scattering","score":0.8259999752044678},{"id":"https://openalex.org/keywords/n-type-semiconductors","display_name":"n-type semiconductors","score":0.6890000104904175},{"id":"https://openalex.org/keywords/nanostructured-materials","display_name":"nanostructured materials","score":0.6679999828338623},{"id":"https://openalex.org/keywords/grain-size-effects","display_name":"grain size effects","score":0.8240000009536743},{"id":"https://openalex.org/keywords/lattice-thermal-conductivity","display_name":"lattice thermal conductivity","score":0.9779999852180481},{"id":"https://openalex.org/keywords/figure-of-merit","display_name":"figure of merit","score":0.6899999976158142}],"concepts":[{"id":"https://openalex.org/C63024428","wikidata":"https://www.wikidata.org/wiki/Q552456","display_name":"Thermoelectric effect","level":2,"score":0.8106057643890381},{"id":"https://openalex.org/C112625512","wikidata":"https://www.wikidata.org/wiki/Q1091448","display_name":"Seebeck coefficient","level":3,"score":0.6931241750717163},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.6365047097206116},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6289103031158447},{"id":"https://openalex.org/C179764930","wikidata":"https://www.wikidata.org/wiki/Q3509437","display_name":"Effective mass (spring\u2013mass system)","level":2,"score":0.6280184984207153},{"id":"https://openalex.org/C106782819","wikidata":"https://www.wikidata.org/wiki/Q6501076","display_name":"Electron mobility","level":2,"score":0.6034841537475586},{"id":"https://openalex.org/C207365445","wikidata":"https://www.wikidata.org/wiki/Q15020929","display_name":"Thermoelectric materials","level":3,"score":0.5412907004356384},{"id":"https://openalex.org/C130277099","wikidata":"https://www.wikidata.org/wiki/Q3676605","display_name":"Figure of merit","level":2,"score":0.5385568737983704},{"id":"https://openalex.org/C97346530","wikidata":"https://www.wikidata.org/wiki/Q487005","display_name":"Thermal conductivity","level":2,"score":0.5316151976585388},{"id":"https://openalex.org/C65053842","wikidata":"https://www.wikidata.org/wiki/Q7187311","display_name":"Phonon scattering","level":3,"score":0.4816121459007263},{"id":"https://openalex.org/C57863236","wikidata":"https://www.wikidata.org/wiki/Q1130571","display_name":"Doping","level":2,"score":0.4803265631198883},{"id":"https://openalex.org/C172100665","wikidata":"https://www.wikidata.org/wiki/Q7465774","display_name":"Thermal conduction","level":2,"score":0.47145208716392517},{"id":"https://openalex.org/C35304006","wikidata":"https://www.wikidata.org/wiki/Q5962","display_name":"Boltzmann constant","level":2,"score":0.46885213255882263},{"id":"https://openalex.org/C24169881","wikidata":"https://www.wikidata.org/wiki/Q186608","display_name":"Phonon","level":2,"score":0.4477267563343048},{"id":"https://openalex.org/C69990965","wikidata":"https://www.wikidata.org/wiki/Q65402698","display_name":"Electrical resistivity and conductivity","level":2,"score":0.4399837255477905},{"id":"https://openalex.org/C165995430","wikidata":"https://www.wikidata.org/wiki/Q891653","display_name":"Boltzmann equation","level":2,"score":0.42385879158973694},{"id":"https://openalex.org/C125469278","wikidata":"https://www.wikidata.org/wiki/Q806380","display_name":"Electronic band structure","level":2,"score":0.41729027032852173},{"id":"https://openalex.org/C192191005","wikidata":"https://www.wikidata.org/wiki/Q466491","display_name":"Grain size","level":2,"score":0.41491276025772095},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.17109432816505432},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.16888532042503357},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.09402647614479065},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.07539185881614685},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1063/1.5088165","doi":"https://doi.org/10.1063/1.5088165","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.5088165","pdf_url":null,"source":{"id":"https://openalex.org/S187991544","display_name":"Journal of Applied Physics","issn_l":"0021-8979","issn":["0021-8979","1089-7550","1520-8850"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Applied Physics","raw_type":"journal-article"},{"id":"pmh:oai:osti.gov:1529974","doi":null,"is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1529974","pdf_url":"https://www.osti.gov/servlets/purl/1529974","source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"pmh:oai:osti.gov:1529974","doi":null,"is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1529974","pdf_url":"https://www.osti.gov/servlets/purl/1529974","source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1286236842","display_name":null,"funder_award_id":"-AC02-05CH11231","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G1863003419","display_name":null,"funder_award_id":"DEAC02-05CH11231","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G3083819904","display_name":null,"funder_award_id":"05CH11231","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G3093747599","display_name":null,"funder_award_id":"DMR-1611507","funder_id":"https://openalex.org/F4320337367","funder_display_name":"Division of Materials Research"},{"id":"https://openalex.org/G419881185","display_name":null,"funder_award_id":"DEAC02\u201305CH11231","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G42916606","display_name":null,"funder_award_id":"DE AC02 05CH11231","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G4501827968","display_name":null,"funder_award_id":"AC02-05CH11231","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G4861084596","display_name":"First-principles design of strongly anharmonic crystalline solids with ultra-low lattice thermal conductivity","funder_award_id":"1611507","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G498139845","display_name":null,"funder_award_id":"DE-AC02","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G969889393","display_name":null,"funder_award_id":"DE-AC02-","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320321599","display_name":"Central University of Finance and Economics","ror":"https://ror.org/008e3hf02"},{"id":"https://openalex.org/F4320332359","display_name":"Office of Science","ror":"https://ror.org/00mmn6b08"},{"id":"https://openalex.org/F4320337367","display_name":"Division of Materials Research","ror":"https://ror.org/01pc7k308"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2941879819.pdf","grobid_xml":"https://content.openalex.org/works/W2941879819.grobid-xml"},"referenced_works_count":66,"referenced_works":["https://openalex.org/W1550186202","https://openalex.org/W1905330982","https://openalex.org/W1965905995","https://openalex.org/W1970127494","https://openalex.org/W1980527175","https://openalex.org/W1981368803","https://openalex.org/W1983128577","https://openalex.org/W1986731219","https://openalex.org/W2001139162","https://openalex.org/W2007395042","https://openalex.org/W2008602742","https://openalex.org/W2013073809","https://openalex.org/W2013800103","https://openalex.org/W2015765675","https://openalex.org/W2016353680","https://openalex.org/W2017347525","https://openalex.org/W2018411175","https://openalex.org/W2020419536","https://openalex.org/W2025300775","https://openalex.org/W2028290928","https://openalex.org/W2031874359","https://openalex.org/W2042056247","https://openalex.org/W2044375044","https://openalex.org/W2054160645","https://openalex.org/W2055725157","https://openalex.org/W2056255485","https://openalex.org/W2056447358","https://openalex.org/W2078338131","https://openalex.org/W2079105963","https://openalex.org/W2081870935","https://openalex.org/W2083155481","https://openalex.org/W2083222334","https://openalex.org/W2087698390","https://openalex.org/W2089112777","https://openalex.org/W2091638491","https://openalex.org/W2094972715","https://openalex.org/W2135580312","https://openalex.org/W2140446979","https://openalex.org/W2148596493","https://openalex.org/W2151405156","https://openalex.org/W2151592156","https://openalex.org/W2171438004","https://openalex.org/W2175477086","https://openalex.org/W2219447770","https://openalex.org/W2226751873","https://openalex.org/W2230728100","https://openalex.org/W2294278699","https://openalex.org/W2342905623","https://openalex.org/W2346178623","https://openalex.org/W2415700687","https://openalex.org/W2543587578","https://openalex.org/W2574181008","https://openalex.org/W2587808748","https://openalex.org/W2626557369","https://openalex.org/W2750383843","https://openalex.org/W2774465260","https://openalex.org/W2782376713","https://openalex.org/W2791285583","https://openalex.org/W2799806037","https://openalex.org/W2803116553","https://openalex.org/W2890664378","https://openalex.org/W2913476016","https://openalex.org/W4229725846","https://openalex.org/W4241031686","https://openalex.org/W4249214970","https://openalex.org/W4251505516"],"related_works":["https://openalex.org/W2082337874","https://openalex.org/W4392191003","https://openalex.org/W2809798861","https://openalex.org/W2774465260","https://openalex.org/W4224986368","https://openalex.org/W2543587578","https://openalex.org/W2066357033","https://openalex.org/W2020419536","https://openalex.org/W2989863263","https://openalex.org/W2252854108"],"abstract_inverted_index":{"Composed":[0],"of":[1,33,64,76,134],"inexpensive":[2],"and":[3,24,107],"naturally":[4],"abundant":[5],"elements,":[6],"the":[7,47,57,61,65,109,150],"chalcopyrite":[8],"mineral":[9],"CuFeS2":[10,119],"has":[11,121],"received":[12],"attention":[13],"as":[14],"a":[15,147],"potentially":[16],"useful":[17],"thermoelectric.":[18],"We":[19,36],"use":[20],"first-principles":[21],"electronic":[22,48],"structure":[23],"Boltzmann":[25],"transport":[26,58],"theory":[27],"calculations":[28,114],"to":[29,46,82,86,94,100,124,137,141,146],"investigate":[30],"thermoelectric":[31,132],"properties":[32],"n-doped":[34],"CuFeS2.":[35],"find":[37],"that":[38,42,116,120],"energy-dependent":[39],"carrier":[40,98],"lifetimes":[41],"are":[43,50],"inversely":[44],"proportional":[45],"density-of-states":[49],"crucial":[51],"for":[52,139],"reproducing":[53],"experimental":[54],"data":[55],"on":[56,96],"properties,":[59],"including":[60],"measured":[62],"values":[63,75],"Seebeck":[66],"coefficient,":[67],"\u03b1.":[68],"The":[69],"heavy-effective-mass":[70],"conduction":[71],"band":[72],"promotes":[73],"high":[74,97,102],"\u03b1,":[77],"but":[78],"it":[79],"also":[80],"leads":[81],"low":[83],"mobility":[84,91],"due":[85,145],"strong":[87],"electron-acoustic-phonon":[88],"scattering.":[89],"Low":[90],"forces":[92],"one":[93],"rely":[95],"concentration":[99],"achieve":[101],"conductivity,":[103],"which":[104],"decreases":[105],"\u03b1":[106],"limits":[108],"achievable":[110],"power":[111],"factor.":[112],"Our":[113],"predict":[115],"ideally":[117],"doped":[118],"been":[122],"nanostructured":[123],"an":[125],"average":[126],"grain":[127],"size":[128],"d\u224820nm":[129],"can":[130],"attain":[131],"figures":[133],"merit":[135],"zT=0.25":[136],"0.8":[138],"T=300":[140],"700":[142],"K,":[143],"respectively,":[144],"reduction":[148],"in":[149],"lattice":[151],"thermal":[152],"conductivity.":[153]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":4}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2019-05-03T00:00:00"}
