Dergi makalesi Açık Erişim
Gurel, H. Hakan; Unlu, Hilmi
{ "@context": "https://schema.org/", "@id": 12559, "@type": "ScholarlyArticle", "creator": [ { "@type": "Person", "affiliation": "Istanbul Tech Univ, Inst Informat, Computat Sci & Engn Dept, TR-34469 Istanbul, Turkey", "name": "Gurel, H. Hakan" }, { "@type": "Person", "name": "Unlu, Hilmi" } ], "datePublished": "2013-01-01", "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.", "headline": "Density functional and tight binding theories of electronic properties of II-VI heterostructures", "identifier": 12559, "image": "https://aperta.ulakbim.gov.tr/static/img/logo/aperta_logo_with_icon.svg", "license": "http://www.opendefinition.org/licenses/cc-by", "name": "Density functional and tight binding theories of electronic properties of II-VI heterostructures", "url": "https://aperta.ulakbim.gov.tr/record/12559" }
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