Electronic structures of halogen-doped Cu2O based on DFT calculations

doi:10.1088/1674-1056/23/1/017401

Chin. Phys. B ›› 2014, Vol. 23 ›› Issue (1): 17401-017401.doi: 10.1088/1674-1056/23/1/017401

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

Electronic structures of halogen-doped Cu₂O based on DFT calculations

赵宗彦, 易娟, 周大成

Faculty of Materials Science and Engineering, Key Laboratory of Advanced Materials of Yunnan Province, Kunming Universityof Science and Technology, Kunming 650093, China

收稿日期:2013-05-13 修回日期:2013-07-03 出版日期:2013-11-12 发布日期:2013-11-12
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 21263006), the Science Research Foundation of Educational Commission of Yunnan Province, China (Grant No. 2012Y542), and the Introduced Talents Foundation of Kunming University of Science and Technology, China.

Electronic structures of halogen-doped Cu₂O based on DFT calculations

Zhao Zong-Yan (赵宗彦), Yi Juan (易娟), Zhou Da-Cheng (周大成)

Faculty of Materials Science and Engineering, Key Laboratory of Advanced Materials of Yunnan Province, Kunming Universityof Science and Technology, Kunming 650093, China

Received:2013-05-13 Revised:2013-07-03 Online:2013-11-12 Published:2013-11-12
Contact: Zhao Zong-Yan E-mail:zzy@kmust.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 21263006), the Science Research Foundation of Educational Commission of Yunnan Province, China (Grant No. 2012Y542), and the Introduced Talents Foundation of Kunming University of Science and Technology, China.

摘要/Abstract

摘要： In order to construct p–n homojunction of Cu₂O-based thin film solar cells that may increase its conversion efficiency, to synthesize n-type Cu₂O with high conductivity is extremely crucial, and considered as a challenge in the near future. The doping effects of halogen on electronic structure of Cu₂O have been investigated by density function theory calculations in the present work. Halogen dopants form donor levels below the bottom of conduction band through gaining or losing electrons, suggesting that halogen doping could make Cu₂O have n-type conductivity. The lattice distortion, the impurity formation energy, the position, and the band width of donor level of Cu₂O_1-xH_x (H=F, Cl, Br, I) increase with the halogen atomic number. Based on the calculated results, chlorine doping is an effective n-type dopant for Cu₂O, owing to the lower impurity formation energy and suitable donor level.

关键词: cuprous oxide, halogen doping, DFT calculations, n-type conductivity

Abstract: In order to construct p–n homojunction of Cu₂O-based thin film solar cells that may increase its conversion efficiency, to synthesize n-type Cu₂O with high conductivity is extremely crucial, and considered as a challenge in the near future. The doping effects of halogen on electronic structure of Cu₂O have been investigated by density function theory calculations in the present work. Halogen dopants form donor levels below the bottom of conduction band through gaining or losing electrons, suggesting that halogen doping could make Cu₂O have n-type conductivity. The lattice distortion, the impurity formation energy, the position, and the band width of donor level of Cu₂O_1-xH_x (H=F, Cl, Br, I) increase with the halogen atomic number. Based on the calculated results, chlorine doping is an effective n-type dopant for Cu₂O, owing to the lower impurity formation energy and suitable donor level.

Key words: cuprous oxide, halogen doping, DFT calculations, n-type conductivity

中图分类号: (Effects of crystal defects, doping and substitution)

74.62.Dh

71.20.-b (Electron density of states and band structure of crystalline solids) 71.20.Nr (Semiconductor compounds) 72.20.-i (Conductivity phenomena in semiconductors and insulators)

赵宗彦, 易娟, 周大成. Electronic structures of halogen-doped Cu₂O based on DFT calculations[J]. Chin. Phys. B, 2014, 23(1): 17401-017401.

Zhao Zong-Yan (赵宗彦), Yi Juan (易娟), Zhou Da-Cheng (周大成). Electronic structures of halogen-doped Cu₂O based on DFT calculations[J]. Chin. Phys. B, 2014, 23(1): 17401-017401.

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Electronic structures of halogen-doped Cu₂O based on DFT calculations

Electronic structures of halogen-doped Cu₂O based on DFT calculations

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