On the electronic properties of two-dimensional honeycomb GaInN and GaAlN alloys: a molecular analysis.
Identifieur interne : 000B66 ( Main/Exploration ); précédent : 000B65; suivant : 000B67On the electronic properties of two-dimensional honeycomb GaInN and GaAlN alloys: a molecular analysis.
Auteurs : RBID : pubmed:21547551English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Alloys, Aluminum, Gallium, Indium.
- Models, Molecular, Static Electricity, Surface Properties.
Abstract
We have performed first principles total energy calculations to investigate the structural and the electronic properties of two-dimensional honeycomb GaAlN and GaInN alloys. Calculations were done using a coronene-like (C(24)H(12)) cluster and for different numbers of Ga, Al, and In atoms. The exchange and correlation potential energies were treated within the generalized gradient approximation (GGA). The bond length, dipole moment, binding energy, and gap between the HOMO and the LUMO are reported as a function of x. The stability of the structures depends on the site of the substituted atom; for example, when three Ga atoms are substituted, the GaInN alloy becomes unstable. The gap in the GaAlN increases from 3.76 eV (GaN) to 4.51 eV (AlN), and in the GaInN decreases to 2.11 eV. The biggest polarity occurs when eight and four Ga atoms are substituted, for GaAlN and GaInN, respectively.
DOI: 10.1007/s00894-011-1043-2
PubMed: 21547551
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">On the electronic properties of two-dimensional honeycomb GaInN and GaAlN alloys: a molecular analysis.</title><author><name sortKey="Anota, Ernesto Chigo" uniqKey="Anota E">Ernesto Chigo Anota</name><affiliation wicri:level="1"><nlm:affiliation>Cuerpo Académico Ingeniería en Materiales, Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, CU San Manuel, CP 72570, Puebla, Mexico. echigoa@yahoo.es</nlm:affiliation><country xml:lang="fr">Mexique</country><wicri:regionArea>Cuerpo Académico Ingeniería en Materiales, Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, CU San Manuel, CP 72570, Puebla</wicri:regionArea></affiliation></author><author><name sortKey="Cocoletzi, Heriberto Hern Ndez" uniqKey="Cocoletzi H">Heriberto Hernández Cocoletzi</name></author></titleStmt><publicationStmt><date when="2012">2012</date><idno type="doi">10.1007/s00894-011-1043-2</idno><idno type="RBID">pubmed:21547551</idno><idno type="pmid">21547551</idno><idno type="wicri:Area/Main/Corpus">001386</idno><idno type="wicri:Area/Main/Curation">001386</idno><idno type="wicri:Area/Main/Exploration">000B66</idno></publicationStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Alloys (chemistry)</term><term>Aluminum (chemistry)</term><term>Gallium (chemistry)</term><term>Indium (chemistry)</term><term>Models, Molecular</term><term>Static Electricity</term><term>Surface Properties</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Alloys</term><term>Aluminum</term><term>Gallium</term><term>Indium</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Models, Molecular</term><term>Static Electricity</term><term>Surface Properties</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">We have performed first principles total energy calculations to investigate the structural and the electronic properties of two-dimensional honeycomb GaAlN and GaInN alloys. Calculations were done using a coronene-like (C(24)H(12)) cluster and for different numbers of Ga, Al, and In atoms. The exchange and correlation potential energies were treated within the generalized gradient approximation (GGA). The bond length, dipole moment, binding energy, and gap between the HOMO and the LUMO are reported as a function of x. The stability of the structures depends on the site of the substituted atom; for example, when three Ga atoms are substituted, the GaInN alloy becomes unstable. The gap in the GaAlN increases from 3.76 eV (GaN) to 4.51 eV (AlN), and in the GaInN decreases to 2.11 eV. The biggest polarity occurs when eight and four Ga atoms are substituted, for GaAlN and GaInN, respectively.</div></front></TEI><pubmed><MedlineCitation Owner="NLM" Status="MEDLINE"><PMID Version="1">21547551</PMID><DateCreated><Year>2012</Year><Month>01</Month><Day>27</Day></DateCreated><DateCompleted><Year>2012</Year><Month>05</Month><Day>31</Day></DateCompleted><DateRevised><Year>2013</Year><Month>11</Month><Day>21</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">0948-5023</ISSN><JournalIssue CitedMedium="Internet"><Volume>18</Volume><Issue>2</Issue><PubDate><Year>2012</Year><Month>Feb</Month></PubDate></JournalIssue><Title>Journal of molecular modeling</Title><ISOAbbreviation>J Mol Model</ISOAbbreviation></Journal><ArticleTitle>On the electronic properties of two-dimensional honeycomb GaInN and GaAlN alloys: a molecular analysis.</ArticleTitle><Pagination><MedlinePgn>591-6</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1007/s00894-011-1043-2</ELocationID><Abstract><AbstractText>We have performed first principles total energy calculations to investigate the structural and the electronic properties of two-dimensional honeycomb GaAlN and GaInN alloys. Calculations were done using a coronene-like (C(24)H(12)) cluster and for different numbers of Ga, Al, and In atoms. The exchange and correlation potential energies were treated within the generalized gradient approximation (GGA). The bond length, dipole moment, binding energy, and gap between the HOMO and the LUMO are reported as a function of x. The stability of the structures depends on the site of the substituted atom; for example, when three Ga atoms are substituted, the GaInN alloy becomes unstable. The gap in the GaAlN increases from 3.76 eV (GaN) to 4.51 eV (AlN), and in the GaInN decreases to 2.11 eV. The biggest polarity occurs when eight and four Ga atoms are substituted, for GaAlN and GaInN, respectively.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Anota</LastName><ForeName>Ernesto Chigo</ForeName><Initials>EC</Initials><Affiliation>Cuerpo Académico Ingeniería en Materiales, Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, CU San Manuel, CP 72570, Puebla, Mexico. echigoa@yahoo.es</Affiliation></Author><Author ValidYN="Y"><LastName>Cocoletzi</LastName><ForeName>Heriberto Hernández</ForeName><Initials>HH</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>05</Month><Day>06</Day></ArticleDate></Article><MedlineJournalInfo><Country>Germany</Country><MedlineTA>J Mol Model</MedlineTA><NlmUniqueID>9806569</NlmUniqueID><ISSNLinking>0948-5023</ISSNLinking></MedlineJournalInfo><ChemicalList><Chemical><RegistryNumber>0</RegistryNumber><NameOfSubstance>Alloys</NameOfSubstance></Chemical><Chemical><RegistryNumber>0</RegistryNumber><NameOfSubstance>Metallodent-C</NameOfSubstance></Chemical><Chemical><RegistryNumber>0</RegistryNumber><NameOfSubstance>gallium nitride</NameOfSubstance></Chemical><Chemical><RegistryNumber>045A6V3VFX</RegistryNumber><NameOfSubstance>Indium</NameOfSubstance></Chemical><Chemical><RegistryNumber>CH46OC8YV4</RegistryNumber><NameOfSubstance>Gallium</NameOfSubstance></Chemical><Chemical><RegistryNumber>CPD4NFA903</RegistryNumber><NameOfSubstance>Aluminum</NameOfSubstance></Chemical></ChemicalList><CitationSubset>IM</CitationSubset><MeshHeadingList><MeshHeading><DescriptorName MajorTopicYN="N">Alloys</DescriptorName><QualifierName MajorTopicYN="Y">chemistry</QualifierName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N">Aluminum</DescriptorName><QualifierName MajorTopicYN="Y">chemistry</QualifierName></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="N">Models, Molecular</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N">Static Electricity</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N">Surface Properties</DescriptorName></MeshHeading></MeshHeadingList></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="received"><Year>2010</Year><Month>12</Month><Day>18</Day></PubMedPubDate><PubMedPubDate PubStatus="accepted"><Year>2011</Year><Month>3</Month><Day>15</Day></PubMedPubDate><PubMedPubDate PubStatus="aheadofprint"><Year>2011</Year><Month>5</Month><Day>6</Day></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2011</Year><Month>5</Month><Day>7</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2011</Year><Month>5</Month><Day>7</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2012</Year><Month>6</Month><Day>1</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="doi">10.1007/s00894-011-1043-2</ArticleId><ArticleId IdType="pubmed">21547551</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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