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

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

中国物理B ›› 2012, Vol. 21 ›› Issue (8): 87101-087101.doi: 10.1088/1674-1056/21/8/087101

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

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

乔志娟^a, 陈光德^a, 耶红刚^a, 伍叶龙^a, 牛海波^a, 竹有章^b

a Ministry of Education Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, Xi'an Jiaotong University, Xi'an 710049, China;
b Department of Electronic Science and Technology, Xi'an Jiaotong University, Xi'an 710049, China

收稿日期:2011-12-08 修回日期:2012-02-10 出版日期:2012-07-01 发布日期:2012-07-01
基金资助:
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)

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

Qiao Zhi-Juan (乔志娟)^a, Chen Guang-De (陈光德)^a, Ye Hong-Gang (耶红刚)^a, Wu Ye-Long (伍叶龙)^a, Niu Hai-Bo (牛海波)^a, Zhu You-Zhang (竹有章 )^b

a Ministry of Education Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, Xi'an Jiaotong University, Xi'an 710049, China;
b Department of Electronic Science and Technology, Xi'an Jiaotong University, Xi'an 710049, China

Received:2011-12-08 Revised:2012-02-10 Online:2012-07-01 Published:2012-07-01
Contact: Qiao Zhi-Juan E-mail:qzj007@stu.xjtu.edu.cn
Supported by:
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)

摘要/Abstract

摘要： 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.

关键词: AlN nanowires, vacancy, first-principles

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.

Key words: AlN nanowires, vacancy, first-principles

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.20.-b (Electron density of states and band structure of crystalline solids) 73.20.At (Surface states, band structure, electron density of states)

乔志娟, 陈光德, 耶红刚, 伍叶龙, 牛海波, 竹有章 . Electronic and structural properties of N-vacancy in AlN nanowires: A first-principles study[J]. 中国物理B, 2012, 21(8): 87101-087101.

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[J]. Chin. Phys. B, 2012, 21(8): 87101-087101.

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

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

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