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First-principles study of electronic structures and optical properties in C-F-Be doped wurtzite ZnO
作者姓名:左春英  温静  钟成
摘    要:

修稿时间:2/13/2012 7:03:02 PM

First-principles study of the electronic structures and optical properties of C--F--Be doped wurtzite ZnO
Zuo Chunying,Wen Jing and Zhong Cheng.First-principles study of electronic structures and optical properties in C-F-Be doped wurtzite ZnO[J].Chinese Journal of Semiconductors,2012,33(7):072001-6.
Authors:Zuo Chunying  Wen Jing and Zhong Cheng
Affiliation:College of Arts and science of Heilongjiang Bayi Agricultural University,College of Arts and science of Heilongjiang Bayi Agricultural University,College of Chemistry and Molecular Sciences of Wuhan University
Abstract:The electronic structure and optical properties of pure, C-doped, C-F codoped and C-F-Be cluster-doped ZnO with wurtzite structure were calculated by density functional theory with the plane-wave ultrasoft pseudopotentials method. The results indicate that p-type ZnO can be obtained by C incorporation, and the energy level of CO above valence band maximum is 0.36 eV. The ionization energy of the complex Zn16O14CF and Zn15BeO14CF can be reduced to 0.23 and 0.21 eV, individually. These results suggest that the defect complex of Zn15BeO14CF is a better candidate for p-type ZnO. To make optical properties clear, we investigated the imaginary part of the complex dielectric function of undoped and C-F-Be doped ZnO. We found that there are strong absorption in the energy region less than 2.7 eV for C-F-Be doped system comparing to pure ZnO.
Keywords:First-principles  Electronic structures  Optical properties  Wurtzite ZnO
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