First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO

doi:10.1088/1674-1056/19/1/013101

Abstract A detailed first-principles study of the diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO was performed. The O vacancy and interstitial are found to diffuse much more easily in surface than in bulk. The Zn vacancy has a similar migration barrier for both bulk and surface, but has much smaller barrier for the diffuse-in process. The Zn interstitial is difficult to diffuse in the surface directly, but it can diffuse into the bulk relatively easily. Specific values of corresponding migration barriers are obtained.

Keywords: semiconductor surface diffusion first-principles calculation

Received: 13 March 2009
Revised: 10 June 2009
Accepted manuscript online:

PACS:	66.30.Lw	(Diffusion of other defects)
	61.72.J-	(Point defects and defect clusters)
	68.35.Dv	(Composition, segregation; defects and impurities)
	68.35.Fx	(Diffusion; interface formation)
	68.47.Fg	(Semiconductor surfaces)

Fund: Project supported by ``973 Project'' of Ministry of Science and Technology of China (Grant No. 2006CB605102).

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Huang Gui-Yang(黄贵洋), Wang Chong-Yu(王崇愚), and Wang Jian-Tao(王建涛) First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO 2010 Chin. Phys. B 19 013101

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First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO

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