Dergi makalesi Açık Erişim
Gurel, H. Hakan; Unlu, Hilmi
<?xml version='1.0' encoding='utf-8'?> <resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-4" xsi:schemaLocation="http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4.1/metadata.xsd"> <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 & 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> </rightsList> <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> </descriptions> </resource>
Görüntülenme | 41 |
İndirme | 7 |
Veri hacmi | 1.3 kB |
Tekil görüntülenme | 41 |
Tekil indirme | 7 |