Dergi makalesi Açık Erişim
Gurel, H. Hakan; Unlu, Hilmi
<?xml version='1.0' encoding='UTF-8'?> <record xmlns="http://www.loc.gov/MARC21/slim"> <leader>00000nam##2200000uu#4500</leader> <datafield tag="245" ind1=" " ind2=" "> <subfield code="a">Density functional and tight binding theories of electronic properties of II-VI heterostructures</subfield> </datafield> <datafield tag="909" ind1="C" ind2="4"> <subfield code="p">MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING</subfield> <subfield code="v">16</subfield> <subfield code="n">6</subfield> <subfield code="c">1619-1628</subfield> </datafield> <controlfield tag="001">12559</controlfield> <datafield tag="980" ind1=" " ind2=" "> <subfield code="a">user-tubitak-destekli-proje-yayinlari</subfield> </datafield> <datafield tag="520" ind1=" " ind2=" "> <subfield code="a">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.</subfield> </datafield> <datafield tag="650" ind1="1" ind2="7"> <subfield code="2">opendefinition.org</subfield> <subfield code="a">cc-by</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="a">Unlu, Hilmi</subfield> </datafield> <datafield tag="980" ind1=" " ind2=" "> <subfield code="b">article</subfield> <subfield code="a">publication</subfield> </datafield> <datafield tag="542" ind1=" " ind2=" "> <subfield code="l">open</subfield> </datafield> <datafield tag="100" ind1=" " ind2=" "> <subfield code="u">Istanbul Tech Univ, Inst Informat, Computat Sci & Engn Dept, TR-34469 Istanbul, Turkey</subfield> <subfield code="a">Gurel, H. Hakan</subfield> </datafield> <datafield tag="260" ind1=" " ind2=" "> <subfield code="c">2013-01-01</subfield> </datafield> <controlfield tag="005">20210315075504.0</controlfield> <datafield tag="909" ind1="C" ind2="O"> <subfield code="o">oai:zenodo.org:12559</subfield> <subfield code="p">user-tubitak-destekli-proje-yayinlari</subfield> </datafield> <datafield tag="856" ind1="4" ind2=" "> <subfield code="z">md5:d622fa7de5c13335b7a12f0b803d3682</subfield> <subfield code="s">191</subfield> <subfield code="u">https://aperta.ulakbim.gov.trrecord/12559/files/bib-397386e2-91f4-4dea-bf2b-b34133abcea7.txt</subfield> </datafield> <datafield tag="540" ind1=" " ind2=" "> <subfield code="u">http://www.opendefinition.org/licenses/cc-by</subfield> <subfield code="a">Creative Commons Attribution</subfield> </datafield> <datafield tag="024" ind1=" " ind2=" "> <subfield code="a">10.1016/j.mssp.2013.05.021</subfield> <subfield code="2">doi</subfield> </datafield> </record>
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