Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide.
Identifieur interne : 001E69 ( Main/Exploration ); précédent : 001E68; suivant : 001E70Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide.
Auteurs : RBID : pubmed:21694019Abstract
Intrinsic point defects in indium oxide, including vacancies, interstitials as well as antisites, are studied by means of first-principles calculations within density functional theory using the generalized gradient approximation together with on-site corrections. Finite-size effects are corrected by an extrapolation procedure in order to obtain defect formation energies at infinite dilution. The results show that all intrinsic donor defects have shallow states and are capable of producing free electrons in the conduction band. This applies in particular to the oxygen vacancy. Since it has also a low formation energy, we find that the oxygen vacancy should be the major donor in this material explaining the n-type conductivity as well as the non-stoichiometry of indium oxide. In addition, we show that there are a wealth of oxygen dumbbell-like defects which are thermodynamically relevant under oxidizing conditions. Finally, we discuss defect induced changes of the electronic structure.
DOI: 10.1088/0953-8984/21/45/455801
PubMed: 21694019
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Finite-size effects are corrected by an extrapolation procedure in order to obtain defect formation energies at infinite dilution. The results show that all intrinsic donor defects have shallow states and are capable of producing free electrons in the conduction band. This applies in particular to the oxygen vacancy. Since it has also a low formation energy, we find that the oxygen vacancy should be the major donor in this material explaining the n-type conductivity as well as the non-stoichiometry of indium oxide. In addition, we show that there are a wealth of oxygen dumbbell-like defects which are thermodynamically relevant under oxidizing conditions. Finally, we discuss defect induced changes of the electronic structure.</div></front></TEI><pubmed><MedlineCitation Owner="NLM" Status="PubMed-not-MEDLINE"><PMID Version="1">21694019</PMID><DateCreated><Year>2011</Year><Month>06</Month><Day>22</Day></DateCreated><DateCompleted><Year>2012</Year><Month>10</Month><Day>02</Day></DateCompleted><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1361-648X</ISSN><JournalIssue CitedMedium="Internet"><Volume>21</Volume><Issue>45</Issue><PubDate><Year>2009</Year><Month>Nov</Month><Day>11</Day></PubDate></JournalIssue><Title>Journal of physics. Condensed matter : an Institute of Physics journal</Title><ISOAbbreviation>J Phys Condens Matter</ISOAbbreviation></Journal><ArticleTitle>Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide.</ArticleTitle><Pagination><MedlinePgn>455801</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1088/0953-8984/21/45/455801</ELocationID><Abstract><AbstractText>Intrinsic point defects in indium oxide, including vacancies, interstitials as well as antisites, are studied by means of first-principles calculations within density functional theory using the generalized gradient approximation together with on-site corrections. Finite-size effects are corrected by an extrapolation procedure in order to obtain defect formation energies at infinite dilution. The results show that all intrinsic donor defects have shallow states and are capable of producing free electrons in the conduction band. This applies in particular to the oxygen vacancy. Since it has also a low formation energy, we find that the oxygen vacancy should be the major donor in this material explaining the n-type conductivity as well as the non-stoichiometry of indium oxide. In addition, we show that there are a wealth of oxygen dumbbell-like defects which are thermodynamically relevant under oxidizing conditions. Finally, we discuss defect induced changes of the electronic structure.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Agoston</LastName><ForeName>Péter</ForeName><Initials>P</Initials><Affiliation>Institut für Materialwissenschaft, Technische Universität Darmstadt, Petersenstraße 23, D-64287 Darmstadt, Germany.</Affiliation></Author><Author ValidYN="Y"><LastName>Erhart</LastName><ForeName>Paul</ForeName><Initials>P</Initials></Author><Author ValidYN="Y"><LastName>Klein</LastName><ForeName>Andreas</ForeName><Initials>A</Initials></Author><Author ValidYN="Y"><LastName>Albe</LastName><ForeName>Karsten</ForeName><Initials>K</Initials></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType>Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2009</Year><Month>10</Month><Day>23</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>2009</Year><Month>10</Month><Day>23</Day></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2011</Year><Month>6</Month><Day>23</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2009</Year><Month>11</Month><Day>11</Day><Hour>0</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2009</Year><Month>11</Month><Day>11</Day><Hour>0</Hour><Minute>1</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pii">S0953-8984(09)27858-1</ArticleId><ArticleId IdType="doi">10.1088/0953-8984/21/45/455801</ArticleId><ArticleId IdType="pubmed">21694019</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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