1 Ocak 2013 Dergi makalesi Açık Erişim

Gurel, H. Hakan; Unlu, Hilmi

Citation Style Language JSON

{
  "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"
}