{"id":"https://openalex.org/W2977920979","doi":"https://doi.org/10.1039/c9cp04397g","title":"Thermoelectric power factor of pure and doped ZnSb via DFT based defect calculations","display_name":"Thermoelectric power factor of pure and doped ZnSb via DFT based defect calculations","publication_year":2019,"publication_date":"2019-01-01","ids":{"openalex":"https://openalex.org/W2977920979","doi":"https://doi.org/10.1039/c9cp04397g","mag":"2977920979","pmid":"https://pubmed.ncbi.nlm.nih.gov/31599887"},"language":"en","primary_location":{"id":"doi:10.1039/c9cp04397g","doi":"https://doi.org/10.1039/c9cp04397g","is_oa":false,"landing_page_url":"https://doi.org/10.1039/c9cp04397g","pdf_url":null,"source":{"id":"https://openalex.org/S181332294","display_name":"Physical Chemistry Chemical Physics","issn_l":"1463-9076","issn":["1463-9076","1463-9084"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-3","ki-jl-1","medline","norway-2","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Chemistry Chemical Physics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["arxiv","crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2002.02452","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5054412802","display_name":"A. Berche","orcid":"https://orcid.org/0000-0003-0407-0009","observed_orcids":["https://orcid.org/0000-0003-0407-0009"]},"institutions":[{"id":"https://openalex.org/I11935315","display_name":"\u00c9cole Nationale Sup\u00e9rieure de Chimie de Montpellier","ror":"https://ror.org/03sgyqj04","country_code":"FR","type":"education","lineage":["https://openalex.org/I11935315","https://openalex.org/I19894307"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I19894307","display_name":"Universit\u00e9 de Montpellier","ror":"https://ror.org/051escj72","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307"]},{"id":"https://openalex.org/I4210115639","display_name":"Institut Charles Gerhardt Montpellier","ror":"https://ror.org/028wq3277","country_code":"FR","type":"facility","lineage":["https://openalex.org/I11935315","https://openalex.org/I1294671590","https://openalex.org/I19894307","https://openalex.org/I4210115639","https://openalex.org/I4210128300"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Alexandre Berche","raw_affiliation_strings":["CNRS","ENSCM","ICGM-Universit\u00e9 de Montpellier","Montpellier","UMR"],"raw_orcid":"https://orcid.org/0000-0003-0407-0009","affiliations":[{"raw_affiliation_string":"CNRS","institution_ids":["https://openalex.org/I1294671590"]},{"raw_affiliation_string":"ENSCM","institution_ids":["https://openalex.org/I11935315"]},{"raw_affiliation_string":"ICGM-Universit\u00e9 de Montpellier","institution_ids":["https://openalex.org/I19894307","https://openalex.org/I4210115639"]},{"raw_affiliation_string":"Montpellier","institution_ids":[]},{"raw_affiliation_string":"UMR","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5055823813","display_name":"Philippe Jund","orcid":"https://orcid.org/0000-0002-8712-7594","observed_orcids":["https://orcid.org/0000-0002-8712-7594"]},"institutions":[{"id":"https://openalex.org/I11935315","display_name":"\u00c9cole Nationale Sup\u00e9rieure de Chimie de Montpellier","ror":"https://ror.org/03sgyqj04","country_code":"FR","type":"education","lineage":["https://openalex.org/I11935315","https://openalex.org/I19894307"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I19894307","display_name":"Universit\u00e9 de Montpellier","ror":"https://ror.org/051escj72","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307"]},{"id":"https://openalex.org/I4210115639","display_name":"Institut Charles Gerhardt Montpellier","ror":"https://ror.org/028wq3277","country_code":"FR","type":"facility","lineage":["https://openalex.org/I11935315","https://openalex.org/I1294671590","https://openalex.org/I19894307","https://openalex.org/I4210115639","https://openalex.org/I4210128300"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Philippe Jund","raw_affiliation_strings":["CNRS","ENSCM","ICGM-Universit\u00e9 de Montpellier","Montpellier","UMR"],"raw_orcid":"https://orcid.org/0000-0002-8712-7594","affiliations":[{"raw_affiliation_string":"CNRS","institution_ids":["https://openalex.org/I1294671590"]},{"raw_affiliation_string":"ENSCM","institution_ids":["https://openalex.org/I11935315"]},{"raw_affiliation_string":"ICGM-Universit\u00e9 de Montpellier","institution_ids":["https://openalex.org/I19894307","https://openalex.org/I4210115639"]},{"raw_affiliation_string":"Montpellier","institution_ids":[]},{"raw_affiliation_string":"UMR","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5055823813"],"corresponding_institution_ids":["https://openalex.org/I11935315","https://openalex.org/I1294671590","https://openalex.org/I19894307","https://openalex.org/I4210115639"],"apc_list":null,"apc_paid":null,"fwci":0.4239,"has_fulltext":true,"cited_by_count":10,"citation_normalized_percentile":{"value":0.49455887,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":95},"biblio":{"volume":"21","issue":"41","first_page":"23056","last_page":"23064"},"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/znsb","display_name":"ZnSb","score":0.8970000147819519},{"id":"https://openalex.org/keywords/thermoelectric-power-factor","display_name":"thermoelectric power factor","score":0.9760000109672546},{"id":"https://openalex.org/keywords/zinc-vacancies","display_name":"zinc vacancies","score":0.703000009059906},{"id":"https://openalex.org/keywords/intrinsic-point-defects","display_name":"intrinsic point defects","score":0.6729999780654907},{"id":"https://openalex.org/keywords/p-type-doping","display_name":"p-type doping","score":0.7329999804496765},{"id":"https://openalex.org/keywords/germanium-doping","display_name":"germanium doping","score":0.828000009059906},{"id":"https://openalex.org/keywords/sn-doping","display_name":"tin doping","score":0.9990000128746033},{"id":"https://openalex.org/keywords/n-type-semiconductors","display_name":"n-type semiconductors","score":0.6389999985694885},{"id":"https://openalex.org/keywords/compensating-defects","display_name":"compensating defects","score":0.5450000166893005},{"id":"https://openalex.org/keywords/gallium-doping","display_name":"gallium doping","score":0.6399999856948853},{"id":"https://openalex.org/keywords/indium-doping","display_name":"indium doping","score":1.0},{"id":"https://openalex.org/keywords/solubility-limit","display_name":"solubility limit","score":0.7760000228881836}],"concepts":[{"id":"https://openalex.org/C57863236","wikidata":"https://www.wikidata.org/wiki/Q1130571","display_name":"Doping","level":2,"score":0.8241000175476074},{"id":"https://openalex.org/C191952053","wikidata":"https://www.wikidata.org/wiki/Q15119237","display_name":"Dopant","level":3,"score":0.7702999711036682},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.7623999714851379},{"id":"https://openalex.org/C63024428","wikidata":"https://www.wikidata.org/wiki/Q552456","display_name":"Thermoelectric effect","level":2,"score":0.73580002784729},{"id":"https://openalex.org/C137637335","wikidata":"https://www.wikidata.org/wiki/Q899604","display_name":"Crystallite","level":2,"score":0.6532999873161316},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.6258999705314636},{"id":"https://openalex.org/C525849907","wikidata":"https://www.wikidata.org/wiki/Q1096","display_name":"Tin","level":2,"score":0.5799000263214111},{"id":"https://openalex.org/C114221277","wikidata":"https://www.wikidata.org/wiki/Q899743","display_name":"Vacancy defect","level":2,"score":0.5142999887466431},{"id":"https://openalex.org/C112625512","wikidata":"https://www.wikidata.org/wiki/Q1091448","display_name":"Seebeck coefficient","level":3,"score":0.5115000009536743},{"id":"https://openalex.org/C207365445","wikidata":"https://www.wikidata.org/wiki/Q15020929","display_name":"Thermoelectric materials","level":3,"score":0.47999998927116394},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.47760000824928284},{"id":"https://openalex.org/C69990965","wikidata":"https://www.wikidata.org/wiki/Q65402698","display_name":"Electrical resistivity and conductivity","level":2,"score":0.4262000024318695},{"id":"https://openalex.org/C64424096","wikidata":"https://www.wikidata.org/wiki/Q750454","display_name":"Power factor","level":3,"score":0.38530001044273376},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.3682999908924103},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.33649998903274536},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.33559998869895935},{"id":"https://openalex.org/C550623735","wikidata":"https://www.wikidata.org/wiki/Q867","display_name":"Germanium","level":3,"score":0.3237999975681305},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.2939000129699707},{"id":"https://openalex.org/C2986565157","wikidata":"https://www.wikidata.org/wiki/Q170731","display_name":"Solid solubility","level":3,"score":0.28049999475479126},{"id":"https://openalex.org/C535196362","wikidata":"https://www.wikidata.org/wiki/Q758","display_name":"Zinc","level":2,"score":0.2540000081062317}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1039/c9cp04397g","doi":"https://doi.org/10.1039/c9cp04397g","is_oa":false,"landing_page_url":"https://doi.org/10.1039/c9cp04397g","pdf_url":null,"source":{"id":"https://openalex.org/S181332294","display_name":"Physical Chemistry Chemical Physics","issn_l":"1463-9076","issn":["1463-9076","1463-9084"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-3","ki-jl-1","medline","norway-2","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Chemistry Chemical Physics","raw_type":"journal-article"},{"id":"pmid:31599887","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31599887","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical chemistry chemical physics : PCCP","raw_type":"Journal Article"},{"id":"pmh:oai:arXiv.org:2002.02452","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2002.02452","pdf_url":"https://arxiv.org/pdf/2002.02452","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":"text"},{"id":"pmh:oai:HAL:hal-02332597v1","doi":null,"is_oa":false,"landing_page_url":"https://hal.science/hal-02332597","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Physical Chemistry Chemical Physics, 2019, 21 (41), pp.23056-23064. &#x27E8;10.1039/C9CP04397G&#x27E9;","raw_type":"info:eu-repo/semantics/article"},{"id":"doi:10.48550/arxiv.2002.02452","doi":"https://doi.org/10.48550/arxiv.2002.02452","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2002.02452","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2002.02452","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2002.02452","pdf_url":"https://arxiv.org/pdf/2002.02452","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":"text"},"sustainable_development_goals":[{"score":0.5690000057220459,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2977920979.pdf","grobid_xml":"https://content.openalex.org/works/W2977920979.grobid-xml"},"referenced_works_count":47,"referenced_works":["https://openalex.org/W1967632236","https://openalex.org/W1968568757","https://openalex.org/W1969477773","https://openalex.org/W1970127494","https://openalex.org/W1979544533","https://openalex.org/W1981368803","https://openalex.org/W1986731219","https://openalex.org/W1990393409","https://openalex.org/W1996845210","https://openalex.org/W2007395042","https://openalex.org/W2008039965","https://openalex.org/W2013238986","https://openalex.org/W2014619678","https://openalex.org/W2015873993","https://openalex.org/W2017805851","https://openalex.org/W2018984726","https://openalex.org/W2025480370","https://openalex.org/W2031951439","https://openalex.org/W2032650838","https://openalex.org/W2042241683","https://openalex.org/W2043711375","https://openalex.org/W2054704030","https://openalex.org/W2054812570","https://openalex.org/W2058364237","https://openalex.org/W2067983335","https://openalex.org/W2071097743","https://openalex.org/W2073966058","https://openalex.org/W2081870935","https://openalex.org/W2083222334","https://openalex.org/W2086310984","https://openalex.org/W2087640469","https://openalex.org/W2089472963","https://openalex.org/W2136911473","https://openalex.org/W2162251030","https://openalex.org/W2171558057","https://openalex.org/W2296738649","https://openalex.org/W2311712247","https://openalex.org/W2312197926","https://openalex.org/W2315404044","https://openalex.org/W2323246855","https://openalex.org/W2345983704","https://openalex.org/W2438541361","https://openalex.org/W2549048629","https://openalex.org/W2555120151","https://openalex.org/W2572942521","https://openalex.org/W2735746495","https://openalex.org/W2804558971"],"related_works":["https://openalex.org/W3000490190","https://openalex.org/W2003707536","https://openalex.org/W3153585603","https://openalex.org/W2042241683","https://openalex.org/W2120819054","https://openalex.org/W4408289942","https://openalex.org/W2562526568","https://openalex.org/W3006592138","https://openalex.org/W4396497078","https://openalex.org/W2136911473"],"abstract_inverted_index":{"The":[0,53],"power":[1],"factor":[2],"of":[3,25,64,72,94,122],"pure":[4],"p-type":[5,81],"ZnSb":[6,51,103,133],"has":[7,55],"been":[8,57],"calculated":[9],"via":[10],"ab":[11],"initio":[12],"simulations":[13],"assuming":[14],"that":[15],"the":[16,22,35,45,62,69,89,120],"carrier":[17],"concentrations":[18],"are":[19],"due":[20],"to":[21,34,42,78,99,131],"doping":[23,66,82,114],"effect":[24,63],"intrinsic":[26,109],"zinc":[27],"vacancies.":[28],"With":[29],"a":[30],"vacancy":[31],"concentration":[32,129],"close":[33],"experimental":[36],"solubility":[37],"limit":[38],"we":[39,86],"were":[40],"able":[41],"perfectly":[43],"reproduce":[44],"Power":[46],"Factor":[47],"measured":[48],"in":[49],"polycrystalline":[50,101],"samples.":[52,104],"methodology":[54],"then":[56],"successfully":[58],"extended":[59],"for":[60,88],"predicting":[61],"extrinsic":[65],"elements":[67,115],"on":[68],"thermoelectric":[70],"properties":[71],"ZnSb.":[73],"Germanium":[74],"and":[75,113],"tin":[76],"seem":[77],"be":[79],"promising":[80],"elements.":[83],"In":[84],"addition,":[85],"give,":[87],"first":[90],"time,":[91],"an":[92,123,135],"explanation":[93],"why":[95],"it":[96],"is":[97],"difficult":[98],"synthesize":[100],"n-type":[102,136],"Indeed,":[105],"compensative":[106],"effects":[107],"between":[108],"defects":[110],"(zinc":[111],"vacancies)":[112],"(Ga,":[116],"or":[117],"In)":[118],"explain":[119],"existence":[121],"optimal":[124],"(and":[125],"relatively":[126],"high)":[127],"dopant":[128],"necessary":[130],"convert":[132],"into":[134],"semiconductor.":[137]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2019-10-10T00:00:00"}
