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Gurel, H. Hakan; Unlu, Hilmi
{ "DOI": "10.1016/j.mssp.2013.05.021", "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.", "author": [ { "family": "Gurel", "given": " H. Hakan" }, { "family": "Unlu", "given": " Hilmi" } ], "container_title": "MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING", "id": "12559", "issue": "6", "issued": { "date-parts": [ [ 2013, 1, 1 ] ] }, "page": "1619-1628", "title": "Density functional and tight binding theories of electronic properties of II-VI heterostructures", "type": "article-journal", "volume": "16" }
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