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

doi:10.1088/1674-1056/23/6/067304

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.

Keywords: silicon nanowire vacancy doping density-functional theory

Received: 26 September 2013
Revised: 05 December 2013
Accepted manuscript online:

PACS:	73.20.Hb	(Impurity and defect levels; energy states of adsorbed species)
	73.21.Hb	(Quantum wires)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: 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).

Corresponding Authors: Liang Pei
E-mail: plianghust@126.com

Cite this article:

Liu Yang (刘阳), Liang Pei (梁培), Shu Hai-Bo (舒海波), Cao Dan (曹丹), Dong Qian-Min (董前民), Wang Le (王乐) Vacancy effect on the doping of silicon nanowires：A first-principles study 2014 Chin. Phys. B 23 067304

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

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