Structural properties and energetics of GaAs nanowires

被引：12

作者：

Lu Pengfei ^{[1
]}

Cao Huawei ^{[1
]}

Zhang Xianlong ^{[1
]}

Yu Zhongyuan ^{[1
]}

Cai Ningning ^{[1
]}

Gao Tao ^{[2
]}

Wang Shumin ^{[3
,4
]}

机构：

[1] Beijing Univ Posts & Telecommun, Minist Educ, Key Lab Informat Photon & Optic Commun, Beijing 100876, Peoples R China

[2] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

[3] Chinese Acad Sci, Shanghai Inst Microsyst & Informat Technol, State Key Lab Funct Mat Informat, Shanghai 200050, Peoples R China

[4] Chalmers, Dept Microtechnol & Nanosci, Photon Lab, S-41296 Gothenburg, Sweden

来源：

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2013年 / 52卷

基金：

中国国家自然科学基金;

关键词：

GaAs; Nanowire; Wurtzite; Zinc-blende; Electronic property; Band gap; GENERALIZED GRADIENT APPROXIMATION; ELECTRONIC-STRUCTURE; OPTICAL-PROPERTIES; QUANTUM WIRES; SURFACES; ATOMS;

D O I：

10.1016/j.physe.2013.03.025

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Using the first-principles density functional theory, we have investigated the geometric structure and electronic properties of GaAs nanowires. Compared with bulk GaAs, wurtzite nanowires are found to be more stable over zinc-blende nanowires. A revised cohesive energy is provided based on the influence of different kinds of surface dangling bonds. Our calculation indicates that GaAs nanowires display bistability namely both zinc-blende and wurtzite nanowire will form around 90 A diameters. Furthermore, most GaAs nanowires are found to be semiconducting except for the zinc-blende nanowires. In zinc-blende nanowires it is mainly due to the twofold coordinated atoms associated with the surface state will decrease the band gap. Upon H passivation, these nanowires become semiconducting and the trend of the band gap decreases with the diameter increases. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：34 / 39

页数：6

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