Strain-induced structural and direct-to-indirect band gap transition in ZnO nanotubes

被引：40
作者：
Zhang, Yang
Wen, Yu-Hua [1 ]
Zheng, Jin-Cheng
Zhu, Zi-Zhong
机构：
[1] Xiamen Univ, Dept Phys, Xiamen 361005, Peoples R China
来源：
PHYSICS LETTERS A | 2010年 / 374卷 / 28期
关键词：
ZnO nanotube; Structural transition; Band gap; Mechanical strain; First-principles calculations; TOTAL-ENERGY CALCULATIONS; ONE-DIMENSIONAL ZNO; WAVE BASIS-SET; ELECTRONIC-STRUCTURE; OPTICAL-PROPERTIES; NANOBELTS; STABILITY; MOLECULES;
D O I：
10.1016/j.physleta.2010.04.069
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
First-principles calculations have been employed to investigate the structural transformation and direct to indirect band gap transition of ZnO nanotubes under uniaxial strain. The results show that armchair and zigzag nanotubes can be transformed to each other via unusual fourfold-coordinated structures under the applied strain. Both the armchair and zigzag nanotubes exhibit direct band gap while the unusual fourfold-coordinated ones display indirect band gap. The origin of such a direct-to-indirect band gap transition is explained based on the analyses of atomic orbital contributions. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：2846 / 2849
页数：4
相关论文
共 35 条
[1]   First-principles calculations of reconstructed [0001] ZnO nanowires [J].
Fan, Wei ;
Xu, Hu ;
Rosa, A. L. ;
Frauenheim, Th. ;
Zhang, R. Q. .
PHYSICAL REVIEW B, 2007, 76 (07)
[2]   Forces in molecules [J].
Feynman, RP .
PHYSICAL REVIEW, 1939, 56 (04) :340-343
[3]   Systematic ab initio study of the optical properties of BN nanotubes -: art. no. 165402 [J].
Guo, GY ;
Lin, JC .
PHYSICAL REVIEW B, 2005, 71 (16)
[4]   Room-temperature ultraviolet nanowire nanolasers [J].
Huang, MH ;
Mao, S ;
Feick, H ;
Yan, HQ ;
Wu, YY ;
Kind, H ;
Weber, E ;
Russo, R ;
Yang, PD .
SCIENCE, 2001, 292 (5523) :1897-1899
[5]   First-principles study on the structural and electronic properties of ultrathin ZnO nanofilms [J].
Kang, Jun ;
Zhang, Yang ;
Wen, Yu-Hua ;
Zheng, Jin-Cheng ;
Zhu, Zi-Zhong .
PHYSICS LETTERS A, 2010, 374 (08) :1054-1058
[6]  
Kind H, 2002, ADV MATER, V14, P158, DOI 10.1002/1521-4095(20020116)14:2<158::AID-ADMA158>3.0.CO
[7]  
2-W
[8]   Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].
Kresse, G ;
Furthmuller, J .
PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186
[9]   From ultrasoft pseudopotentials to the projector augmented-wave method [J].
Kresse, G ;
Joubert, D .
PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775
[10]   Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].
Kresse, G ;
Furthmuller, J .
COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50
1234