Chemical bonding in copper-based transparent conducting oxides: CuMO2 (M = In, Ga, Sc).
Identifieur interne : 001557 ( Main/Exploration ); précédent : 001556; suivant : 001558Chemical bonding in copper-based transparent conducting oxides: CuMO2 (M = In, Ga, Sc).
Auteurs : RBID : pubmed:21813950English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Copper, Gallium, Indium, Scandium.
- Computers, Molecular, Electrons, Models, Chemical.
Abstract
The geometry and electronic structure of copper-based p-type delafossite transparent conducting oxides, CuMO(2) (M = In, Ga, Sc), are studied using the generalized gradient approximation (GGA) corrected for on-site Coulomb interactions (GGA + U). The bonding and valence band compositions of these materials are investigated, and the origins of changes in the valence band features between group 3 and group 13 cations are discussed. Analysis of the effective masses at the valence and conduction band edge explains the experimentally reported conductivity trends.
DOI: 10.1088/0953-8984/23/33/334201
PubMed: 21813950
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Chemical bonding in copper-based transparent conducting oxides: CuMO2 (M = In, Ga, Sc).</title><author><name sortKey="Godinho, K G" uniqKey="Godinho K">K G Godinho</name><affiliation wicri:level="1"><nlm:affiliation>School of Chemistry and CRANN, Trinity College Dublin, Dublin 2, Ireland.</nlm:affiliation><country xml:lang="fr">Irlande (pays)</country><wicri:regionArea>School of Chemistry and CRANN, Trinity College Dublin, Dublin 2</wicri:regionArea></affiliation></author><author><name sortKey="Morgan, B J" uniqKey="Morgan B">B J Morgan</name></author><author><name sortKey="Allen, J P" uniqKey="Allen J">J P Allen</name></author><author><name sortKey="Scanlon, D O" uniqKey="Scanlon D">D O Scanlon</name></author><author><name sortKey="Watson, G W" uniqKey="Watson G">G W Watson</name></author></titleStmt><publicationStmt><date when="2011">2011</date><idno type="doi">10.1088/0953-8984/23/33/334201</idno><idno type="RBID">pubmed:21813950</idno><idno type="pmid">21813950</idno><idno type="wicri:Area/Main/Corpus">001230</idno><idno type="wicri:Area/Main/Curation">001230</idno><idno type="wicri:Area/Main/Exploration">001557</idno></publicationStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Computers, Molecular</term><term>Copper (chemistry)</term><term>Electrons</term><term>Gallium (chemistry)</term><term>Indium (chemistry)</term><term>Models, Chemical</term><term>Scandium (chemistry)</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Copper</term><term>Gallium</term><term>Indium</term><term>Scandium</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Computers, Molecular</term><term>Electrons</term><term>Models, Chemical</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The geometry and electronic structure of copper-based p-type delafossite transparent conducting oxides, CuMO(2) (M = In, Ga, Sc), are studied using the generalized gradient approximation (GGA) corrected for on-site Coulomb interactions (GGA + U). The bonding and valence band compositions of these materials are investigated, and the origins of changes in the valence band features between group 3 and group 13 cations are discussed. Analysis of the effective masses at the valence and conduction band edge explains the experimentally reported conductivity trends.</div></front></TEI><pubmed><MedlineCitation Owner="NLM" Status="MEDLINE"><PMID Version="1">21813950</PMID><DateCreated><Year>2011</Year><Month>08</Month><Day>18</Day></DateCreated><DateCompleted><Year>2011</Year><Month>12</Month><Day>06</Day></DateCompleted><DateRevised><Year>2013</Year><Month>11</Month><Day>21</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1361-648X</ISSN><JournalIssue CitedMedium="Internet"><Volume>23</Volume><Issue>33</Issue><PubDate><Year>2011</Year><Month>Aug</Month><Day>24</Day></PubDate></JournalIssue><Title>Journal of physics. Condensed matter : an Institute of Physics journal</Title><ISOAbbreviation>J Phys Condens Matter</ISOAbbreviation></Journal><ArticleTitle>Chemical bonding in copper-based transparent conducting oxides: CuMO2 (M = In, Ga, Sc).</ArticleTitle><Pagination><MedlinePgn>334201</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1088/0953-8984/23/33/334201</ELocationID><Abstract><AbstractText>The geometry and electronic structure of copper-based p-type delafossite transparent conducting oxides, CuMO(2) (M = In, Ga, Sc), are studied using the generalized gradient approximation (GGA) corrected for on-site Coulomb interactions (GGA + U). The bonding and valence band compositions of these materials are investigated, and the origins of changes in the valence band features between group 3 and group 13 cations are discussed. Analysis of the effective masses at the valence and conduction band edge explains the experimentally reported conductivity trends.</AbstractText><CopyrightInformation>© 2011 IOP Publishing Ltd</CopyrightInformation></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Godinho</LastName><ForeName>K G</ForeName><Initials>KG</Initials><Affiliation>School of Chemistry and CRANN, Trinity College Dublin, Dublin 2, Ireland.</Affiliation></Author><Author ValidYN="Y"><LastName>Morgan</LastName><ForeName>B J</ForeName><Initials>BJ</Initials></Author><Author ValidYN="Y"><LastName>Allen</LastName><ForeName>J P</ForeName><Initials>JP</Initials></Author><Author ValidYN="Y"><LastName>Scanlon</LastName><ForeName>D O</ForeName><Initials>DO</Initials></Author><Author ValidYN="Y"><LastName>Watson</LastName><ForeName>G W</ForeName><Initials>GW</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>08</Month><Day>03</Day></ArticleDate></Article><MedlineJournalInfo><Country>England</Country><MedlineTA>J Phys Condens Matter</MedlineTA><NlmUniqueID>101165248</NlmUniqueID><ISSNLinking>0953-8984</ISSNLinking></MedlineJournalInfo><ChemicalList><Chemical><RegistryNumber>045A6V3VFX</RegistryNumber><NameOfSubstance>Indium</NameOfSubstance></Chemical><Chemical><RegistryNumber>12024-21-4</RegistryNumber><NameOfSubstance>gallium oxide</NameOfSubstance></Chemical><Chemical><RegistryNumber>12060-08-1</RegistryNumber><NameOfSubstance>scandium oxide</NameOfSubstance></Chemical><Chemical><RegistryNumber>4OO9KME22D</RegistryNumber><NameOfSubstance>indium oxide</NameOfSubstance></Chemical><Chemical><RegistryNumber>789U1901C5</RegistryNumber><NameOfSubstance>Copper</NameOfSubstance></Chemical><Chemical><RegistryNumber>CH46OC8YV4</RegistryNumber><NameOfSubstance>Gallium</NameOfSubstance></Chemical><Chemical><RegistryNumber>YUJ4U1EW7R</RegistryNumber><NameOfSubstance>Scandium</NameOfSubstance></Chemical></ChemicalList><CitationSubset>IM</CitationSubset><MeshHeadingList><MeshHeading><DescriptorName MajorTopicYN="N">Computers, Molecular</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N">Copper</DescriptorName><QualifierName MajorTopicYN="Y">chemistry</QualifierName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N">Electrons</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N">Gallium</DescriptorName><QualifierName MajorTopicYN="Y">chemistry</QualifierName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N">Indium</DescriptorName><QualifierName MajorTopicYN="Y">chemistry</QualifierName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="Y">Models, Chemical</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N">Scandium</DescriptorName><QualifierName MajorTopicYN="Y">chemistry</QualifierName></MeshHeading></MeshHeadingList></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="aheadofprint"><Year>2011</Year><Month>8</Month><Day>03</Day></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2011</Year><Month>8</Month><Day>5</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2011</Year><Month>8</Month><Day>5</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2011</Year><Month>12</Month><Day>13</Day><Hour>0</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pii">S0953-8984(11)75429-7</ArticleId><ArticleId IdType="doi">10.1088/0953-8984/23/33/334201</ArticleId><ArticleId IdType="pubmed">21813950</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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