Hybrid density functional studies of cadmium vacancy in CdTe

doi:10.1088/1674-1056/23/7/077103

›› 2014, Vol. 23 ›› Issue (7): 77103-077103.doi: 10.1088/1674-1056/23/7/077103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Hybrid density functional studies of cadmium vacancy in CdTe

徐闰^{a b}, 徐海涛^a, 汤敏燕^a, 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

收稿日期:2013-10-09 修回日期:2014-01-14 出版日期:2014-07-15 发布日期:2014-07-15
基金资助:
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).

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

Received:2013-10-09 Revised:2014-01-14 Online:2014-07-15 Published:2014-07-15
Contact: Xu Run E-mail:runxu@staff.shu.edu.cn
About author:71.15.Mb; 71.55.-i; 71.20.Nr
Supported by:
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).

摘要/Abstract

摘要： The intrinsic defect of cadmium vacancy (V_Cd) 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 T_d structure of the V_Cd defect for different charges is the most stable structure as compared with the distorted C_3v structure with one hole localized at one of the four nearest Te atoms. This indicates that the John-Teller distortion (C_3v) structure may be unstable in bulk CdTe crystal. The reason likely lies in the delocalized resonance nature of the t₂ state of the V_{m 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.

关键词: defect levels, semiconductor compound, density functional theory

Abstract: The intrinsic defect of cadmium vacancy (V_Cd) 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 T_d structure of the V_Cd defect for different charges is the most stable structure as compared with the distorted C_3v structure with one hole localized at one of the four nearest Te atoms. This indicates that the John-Teller distortion (C_3v) structure may be unstable in bulk CdTe crystal. The reason likely lies in the delocalized resonance nature of the t₂ state of the V_{m 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.

Key words: defect levels, semiconductor compound, density functional theory

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.55.-i (Impurity and defect levels) 71.20.Nr (Semiconductor compounds)

徐闰, 徐海涛, 汤敏燕, 王林军. Hybrid density functional studies of cadmium vacancy in CdTe[J]. , 2014, 23(7): 77103-077103.

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[J]. Chin. Phys. B, 2014, 23(7): 77103-077103.

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Hybrid density functional studies of cadmium vacancy in CdTe

Hybrid density functional studies of cadmium vacancy in CdTe

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