Vacancies in CuInSe2: new insights from hybrid-functional calculations.
Identifieur interne : 001047 ( Main/Exploration ); précédent : 001046; suivant : 001048Vacancies in CuInSe2: new insights from hybrid-functional calculations.
Auteurs : RBID : pubmed:21970821Abstract
We calculate the energetics of vacancies in CuInSe(2) using a hybrid functional (HSE06, HSE standing for Heyd, Scuseria and Ernzerhof), which gives a better description of the band gap compared to (semi)local exchange-correlation functionals. We show that, contrary to present beliefs, copper and indium vacancies induce no defect levels within the band gap and therefore cannot account for any experimentally observed levels. The selenium vacancy is responsible for only one level, namely, a deep acceptor level ε(0/2-). We find strong preference for V(Cu) and V(Se) over V(In) under practically all chemical conditions.
DOI: 10.1088/0953-8984/23/42/422202
PubMed: 21970821
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We show that, contrary to present beliefs, copper and indium vacancies induce no defect levels within the band gap and therefore cannot account for any experimentally observed levels. The selenium vacancy is responsible for only one level, namely, a deep acceptor level ε(0/2-). We find strong preference for V(Cu) and V(Se) over V(In) under practically all chemical conditions.</div></front></TEI><pubmed><MedlineCitation Owner="NLM" Status="PubMed-not-MEDLINE"><PMID Version="1">21970821</PMID><DateCreated><Year>2011</Year><Month>10</Month><Day>10</Day></DateCreated><DateCompleted><Year>2012</Year><Month>02</Month><Day>06</Day></DateCompleted><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1361-648X</ISSN><JournalIssue CitedMedium="Internet"><Volume>23</Volume><Issue>42</Issue><PubDate><Year>2011</Year><Month>Oct</Month><Day>26</Day></PubDate></JournalIssue><Title>Journal of physics. Condensed matter : an Institute of Physics journal</Title><ISOAbbreviation>J Phys Condens Matter</ISOAbbreviation></Journal><ArticleTitle>Vacancies in CuInSe2: new insights from hybrid-functional calculations.</ArticleTitle><Pagination><MedlinePgn>422202</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1088/0953-8984/23/42/422202</ELocationID><Abstract><AbstractText>We calculate the energetics of vacancies in CuInSe(2) using a hybrid functional (HSE06, HSE standing for Heyd, Scuseria and Ernzerhof), which gives a better description of the band gap compared to (semi)local exchange-correlation functionals. We show that, contrary to present beliefs, copper and indium vacancies induce no defect levels within the band gap and therefore cannot account for any experimentally observed levels. The selenium vacancy is responsible for only one level, namely, a deep acceptor level ε(0/2-). We find strong preference for V(Cu) and V(Se) over V(In) under practically all chemical conditions.</AbstractText><CopyrightInformation>© 2011 IOP Publishing Ltd</CopyrightInformation></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Oikkonen</LastName><ForeName>L E</ForeName><Initials>LE</Initials><Affiliation>COMP/Department of Applied Physics, Aalto University, PO Box 11000, FI-00076 Aalto, Espoo, Finland.</Affiliation></Author><Author ValidYN="Y"><LastName>Ganchenkova</LastName><ForeName>M G</ForeName><Initials>MG</Initials></Author><Author ValidYN="Y"><LastName>Seitsonen</LastName><ForeName>A P</ForeName><Initials>AP</Initials></Author><Author ValidYN="Y"><LastName>Nieminen</LastName><ForeName>R M</ForeName><Initials>RM</Initials></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType>Journal Article</PublicationType><PublicationType>Research Support, Non-U.S. Gov't</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2011</Year><Month>10</Month><Day>04</Day></ArticleDate></Article><MedlineJournalInfo><Country>England</Country><MedlineTA>J Phys Condens Matter</MedlineTA><NlmUniqueID>101165248</NlmUniqueID><ISSNLinking>0953-8984</ISSNLinking></MedlineJournalInfo></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="aheadofprint"><Year>2011</Year><Month>10</Month><Day>04</Day></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2011</Year><Month>10</Month><Day>6</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2011</Year><Month>10</Month><Day>6</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2011</Year><Month>10</Month><Day>6</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="doi">10.1088/0953-8984/23/42/422202</ArticleId><ArticleId IdType="pubmed">21970821</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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