1 Ocak 2013 Dergi makalesi Açık Erişim

Gurel, H. Hakan; Unlu, Hilmi

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  <identifier identifierType="URL">https://aperta.ulakbim.gov.tr/record/12559</identifier>
  <creators>
    <creator>
      <creatorName>Gurel, H. Hakan</creatorName>
      <givenName>H. Hakan</givenName>
      <familyName>Gurel</familyName>
      <affiliation>Istanbul Tech Univ, Inst Informat, Computat Sci &amp; Engn Dept, TR-34469 Istanbul, Turkey</affiliation>
    </creator>
    <creator>
      <creatorName>Unlu, Hilmi</creatorName>
      <givenName>Hilmi</givenName>
      <familyName>Unlu</familyName>
    </creator>
  </creators>
  <titles>
    <title>Density Functional And Tight Binding Theories Of Electronic Properties Of Ii-Vi Heterostructures</title>
  </titles>
  <publisher>Aperta</publisher>
  <publicationYear>2013</publicationYear>
  <dates>
    <date dateType="Issued">2013-01-01</date>
  </dates>
  <resourceType resourceTypeGeneral="Text">Journal article</resourceType>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://aperta.ulakbim.gov.tr/record/12559</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsIdenticalTo">10.1016/j.mssp.2013.05.021</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="http://www.opendefinition.org/licenses/cc-by">Creative Commons Attribution</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
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  <descriptions>
    <description descriptionType="Abstract">We present comparative calculations of the electronic structure of Cd and Zn based group II-VI compounds and their heterostructures based on the density functional and tight binding theories. The First principles density functional theory (DFT) uses the modified Becke-Johnson exchange potential with LDA correlation potential (MBJLDA) and the semiempirical tight binding theory uses the first nearest neighbor (NN) sp(3)d(5) and second nearest neighbor (2NN) sp(3)s* basis with spin-orbit coupling of II cation (Cd, Zn) and VI anion (S, Se, Te) atoms for calculating the electronic structure of Cd and Zn based II-VI compounds and their heterostructures. The results of DFT with MBJLDA functional and NN sp3d5 and 2NN sp3s* TB models are found to be in excellent agreement with measured band gaps of CdX and ZnX (X=S, Se, Te) based group II-VI compounds and their CdZnS/ CdS, CdSTe/CdTe and ZnSSe/ZnSe heterostructures. We conclude that the NN sp3d5 TB model gives much more physical insight than the (2NN) sp(3)s* TB model, making use of the fictitious s* state unnecessary. 2013 Elsevier Ltd. All rights reserved.</description>
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