Dergi makalesi Açık Erişim
Gurel, H. Hakan; Unlu, Hilmi
<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Gurel, H. Hakan</dc:creator> <dc:creator>Unlu, Hilmi</dc:creator> <dc:date>2013-01-01</dc:date> <dc:description>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.</dc:description> <dc:identifier>https://aperta.ulakbim.gov.trrecord/12559</dc:identifier> <dc:identifier>oai:zenodo.org:12559</dc:identifier> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>http://www.opendefinition.org/licenses/cc-by</dc:rights> <dc:source>MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING 16(6) 1619-1628</dc:source> <dc:title>Density functional and tight binding theories of electronic properties of II-VI heterostructures</dc:title> <dc:type>info:eu-repo/semantics/article</dc:type> <dc:type>publication-article</dc:type> </oai_dc:dc>
Görüntülenme | 41 |
İndirme | 7 |
Veri hacmi | 1.3 kB |
Tekil görüntülenme | 41 |
Tekil indirme | 7 |