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Hybrid density functional studies of cadmium vacancy in CdTe |
| Xu Run (徐闰)a b, Xu Hai-Tao (徐海涛)a, Tang Min-Yan (汤敏燕)a, Wang Lin-Jun (王林军)a |
a School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China;
b State Key Laboratory of Surface Physics and Department of Physics, Fudan University, Shanghai 200433, China |
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Abstract The intrinsic defect of cadmium vacancy (VCd) in cadmium telluride (CdTe) has been studied by first-principles calculations using potentials with both the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE) approximation and the generalized gradient approximation of the Perdew-Burke-Ernzerhof form (PBE-GGA). Both results show that the Td structure of the VCd defect for different charges is the most stable structure as compared with the distorted C3v structure with one hole localized at one of the four nearest Te atoms. This indicates that the John-Teller distortion (C3v) structure may be unstable in bulk CdTe crystal. The reason likely lies in the delocalized resonance nature of the t2 state of the Vm Cd defect. Moreover, the formation energy obtained by the HSE method is about 0.6-0.8 eV larger than that obtained by the PBE method. The transition levels calculated by the PBE method and the HSE method are similar and well consistent with the experimental results.
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Received: 09 October 2013
Revised: 14 January 2014
Accepted manuscript online:
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PACS:
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.55.-i
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(Impurity and defect levels)
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71.20.Nr
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(Semiconductor compounds)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. A050506), the Innovation Program of Shanghai Municipal Education Commission, China (Grant No. 12ZZ096), the Shanghai Leading Academic Disciplines, China (Grant No. S30107), and the Science and Technology Commission of Shanghai, China (Grant No. 11530500200). |
Corresponding Authors:
Xu Run
E-mail: runxu@staff.shu.edu.cn
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| About author: 71.15.Mb; 71.55.-i; 71.20.Nr |
Cite this article:
Xu Run (徐闰), Xu Hai-Tao (徐海涛), Tang Min-Yan (汤敏燕), Wang Lin-Jun (王林军) Hybrid density functional studies of cadmium vacancy in CdTe 2014 Chin. Phys. B 23 077103
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