中国物理B ›› 2014, Vol. 23 ›› Issue (6): 67304-067304.doi: 10.1088/1674-1056/23/6/067304

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

Vacancy effect on the doping of silicon nanowires：A first-principles study

刘阳a, 梁培a c, 舒海波a, 曹丹b, 董前民a, 王乐a   

  1. a College of Optical and Electronic Technology, ChinaJiliang University, Hangzhou 310018, China;
    b College of Science, ChinaJiliang University, Hangzhou 310018, China;
    c Department of Physics, South China University of Technology, Guangzhou 510640, China
  • 收稿日期:2013-09-26 修回日期:2013-12-05 出版日期:2014-06-15 发布日期:2014-06-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 61006051 and 61177050) and the Zhejiang Provincial Natural Science Foundation, China (Grant No. Y1110777).

Vacancy effect on the doping of silicon nanowires：A first-principles study

Liu Yang (刘阳)a, Liang Pei (梁培)a c, Shu Hai-Bo (舒海波)a, Cao Dan (曹丹)b, Dong Qian-Min (董前民)a, Wang Le (王乐)a   

  1. a College of Optical and Electronic Technology, ChinaJiliang University, Hangzhou 310018, China;
    b College of Science, ChinaJiliang University, Hangzhou 310018, China;
    c Department of Physics, South China University of Technology, Guangzhou 510640, China
  • Received:2013-09-26 Revised:2013-12-05 Online:2014-06-15 Published:2014-06-15
  • Contact: Liang Pei E-mail:plianghust@126.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 61006051 and 61177050) and the Zhejiang Provincial Natural Science Foundation, China (Grant No. Y1110777).

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摘要： The influence of vacancy defect on the doping of silicon nanowires is systematically studied by the first-principles calculations. The atomic structures and electronic properties of vacancies and vacancy-boron (vacancy-phosphor) complexes in H-passivated silicon nanowire with a diameter of 2.3 nm are explored. The results of geometry optimization indicate that a central vacancy can exist stably, while the vacancy at the edge of the nanowire undergoes a local surface reconstruction, which results in the extradition of the vacancy out of the nanowire. Total-energy calculations indicate that the central vacancy tends to form a vacancy-dopant defect pair. Further analysis shows that n-type doping efficiency is strongly inhibited by the unintentional vacancy defect. In contrast, the vacancy defect has little effect on p-type doping. Our results suggest that the vacancy defect should be avoided during the growth and the fabrication of devices.

关键词: silicon nanowire, vacancy, doping, density-functional theory

Abstract: The influence of vacancy defect on the doping of silicon nanowires is systematically studied by the first-principles calculations. The atomic structures and electronic properties of vacancies and vacancy-boron (vacancy-phosphor) complexes in H-passivated silicon nanowire with a diameter of 2.3 nm are explored. The results of geometry optimization indicate that a central vacancy can exist stably, while the vacancy at the edge of the nanowire undergoes a local surface reconstruction, which results in the extradition of the vacancy out of the nanowire. Total-energy calculations indicate that the central vacancy tends to form a vacancy-dopant defect pair. Further analysis shows that n-type doping efficiency is strongly inhibited by the unintentional vacancy defect. In contrast, the vacancy defect has little effect on p-type doping. Our results suggest that the vacancy defect should be avoided during the growth and the fabrication of devices.

Key words: silicon nanowire, vacancy, doping, density-functional theory

中图分类号:  (Impurity and defect levels; energy states of adsorbed species)

  • 73.20.Hb
73.21.Hb (Quantum wires) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)