半导体学报（英文版）2012，Vol.33Issue(7)：1-6,6.DOI:10.1088/1674-4926/33/7/072001
First-principles study of the electronic structures and optical properties of C-F-Be doped wurtzite ZnO
First-principles study of the electronic structures and optical properties of C-F-Be doped wurtzite ZnO
Zuo Chunying 1Wen Jing 1Zhong Cheng2
作者信息
- 1. College of Science,Heilongjiang Bayi Agricultural University,Daqing 163319,China
- 2. College of Chemistry and Molecular Sciences,Wuhan University,Wuhan 430072,China
- 折叠
摘要
Abstract
The electronic structure and optical properties of pure,C-doped,C-F codoped and C-F-Be clusterdoped ZnO with a wurtzite structure were calculated by using the density functional theory with the plane-wave ultrasofi pseudopotentials method.The results indicate that p-type ZnO can be obtained by C incorporation,and the energy level of Co above the 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 Zn15 BeO14CF is a better candidate for p-type ZnO.To make the optical properties clear,we investigated the imaginary part of the complex dielectric function ofundoped and C-F-Be doped ZnO.We found that there is strong absorption in the energy region lower than 2.7 eV for the C-F-Be doped system compared to pure ZnO.关键词
first-principles/electronic structures/optical properties/wurtzite ZnOKey words
first-principles/electronic structures/optical properties/wurtzite ZnO引用本文复制引用
Zuo Chunying,Wen Jing,Zhong Cheng..First-principles study of the electronic structures and optical properties of C-F-Be doped wurtzite ZnO[J].半导体学报（英文版）,2012,33(7):1-6,6.
