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Czasopismo
2012 | 10 | 5 | 1144-1149
Tytuł artykułu

First-principles study of optical properties in Ca-doped ZnO alloys

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
Various electronic and optical properties of Zn1−x CaxO ternary alloys of wurtzite structure are calculated using a first-principles approach based on the framework of the generalized gradient approximation to density-functional theory. In particular, on-site Coulomb interactions are introduced, which can reasonably well predict the electronic properties and band gaps of the Zn1−x CaxO (0≤x≤0.25) system. The imaginary part of the calculated dielectric function indicates that the optical transition between O 2p states in the valence band and Zn 4s states in the conduction band shifts to the high-energy range as the Ca concentration increases. The calculated band gap shows a significant increase with increasing Ca concentration. Therefore, Zn1−x CaxO ternary alloys may be a potential candidate alloy for optoelectronic materials, and especially for light-emitters and detectors.
Wydawca

Czasopismo
Rocznik
Tom
10
Numer
5
Strony
1144-1149
Opis fizyczny
Daty
wydano
2012-10-01
online
2012-11-21
Twórcy
autor
  • The Key Laboratory of Automobile Materials, Ministry of Education, College of Materials Science and Engineering, Jilin University, Changchun, 130025, China, lianjs@jlu.edu.cn
  • The Key Laboratory of Automobile Materials, Ministry of Education, College of Materials Science and Engineering, Jilin University, Changchun, 130025, China
autor
  • The Key Laboratory of Automobile Materials, Ministry of Education, College of Materials Science and Engineering, Jilin University, Changchun, 130025, China
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11534-012-0099-7
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