Electronic and structural properties of N-vacancy in AlN nanowires: A first-principles study

doi:10.1088/1674-1056/21/8/087101

Abstract The stability and electronic structures of AlN nanowires with and without N-vacancy are investigated by using the first-principles calculations. We find that there is an inverse correlation between formation energy and diameter in ideal AlN nanowires. After calculating the formation energies of N-vacancy at different sits in AlN nanowires with different diameters, we obtain that the N-vacancy prefers to stay at the surface of the nanowires and it is easier to fabricate under Al-rich condition. Through studying the electronic properties of the AlN nanowires with N-vacancies, we further find that there are two isolated bands in the deep part of the band gap, one of them is fully occupied and the other is half occupied. The charge density indicates that the half-fully occupied band arises from the Al at surface, and this atom becomes an active centre.

Keywords: AlN nanowires vacancy first-principles

Received: 08 December 2011
Revised: 10 February 2012
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	73.20.At	(Surface states, band structure, electron density of states)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11074200 and 61176079) and the Natural Science Fund of Shaanxi Province, China (Grant No. 2009JM1005)

Corresponding Authors: Qiao Zhi-Juan
E-mail: qzj007@stu.xjtu.edu.cn

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Qiao Zhi-Juan (乔志娟), Chen Guang-De (陈光德), Ye Hong-Gang (耶红刚), Wu Ye-Long (伍叶龙), Niu Hai-Bo (牛海波), Zhu You-Zhang (竹有章 ) Electronic and structural properties of N-vacancy in AlN nanowires: A first-principles study 2012 Chin. Phys. B 21 087101

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Electronic and structural properties of N-vacancy in AlN nanowires: A first-principles study

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