Structural and electronic properties of armchair GaN nanoribbons with AIN edges: First-principles study

被引：0

作者：

Du, Xiu-Juan ^{[1
]}

Chen, Zheng ^{[1
]}

Zhang, Jing ^{[1
]}

Ning, Zhao-Rong ^{[1
]}

机构：

[1] Northwestern Polytech Univ, Sch Mat Sci & Engn, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China

来源：

MATERIALS IN INDUSTRY AND NANOTECHNOLOGY | 2013年 / 771卷

关键词：

AGaNNRs; electronic properties; first-principle study; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; GRAPHENE; METALS;

D O I：

10.4028/www.scientific.net/AMR.771.101

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Under the generalized gradient approximation (GGA), the structural and electronic properties of armchair GaN nanoribbons with AlN edges have been investigated by using the first-principles projector-augmented wave (PAW) potential within the density function theory (DFT) framework. The results reflect that the band gaps of the armchair GaN nanoribbons (AGaNNRs) are vibrated with the increasing ribbon width. For Al, Ga, H and N atom, the successively increasing electronegativity of 3.04, 2.1, 1.81 and 1.61 causes the successive increase of the charge density. These results are very useful for the applications of the AGaNNRs.

引用

页码：101 / 104

页数：4

共 22 条

[1] The electronic properties of graphene [J].