The effect of strain on band structure of single-layer MoS2: an ab initio study

被引：32

作者：

Wu Mu-Sheng ^{[1
]}

Xu Bo ^{[1
]}

Liu Gang ^{[1
]}

Ouyang Chu-Ying ^{[1
]}

机构：

[1] Jiangxi Normal Univ, Coll Phys & Commun Elect, Nanchang 330022, Jiangxi, Peoples R China

来源：

ACTA PHYSICA SINICA | 2012年 / 61卷 / 22期

基金：

中国国家自然科学基金;

关键词：

MoS2; strain; band structure; ab initio; STABILITY;

D O I：

10.7498/aps.61.227102

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We study the electronic properties of single-layer MoS2 with biaxial tensile strain by using an ab initio method of plane wave potential technique based on the density function theory. Our results show that a small tensile strain (0.5%) will result in the transition from direct to indirect gap for ingle-layer MoS2. With the increase of strain, the feature of the indirect gap can be preserved but the gap decreases linearly. Based on the further analysis of the density of states and the projected charge density for single-layer MoS2, the reason of the change of band structure is revealed.

引用

页数：5

共 19 条

[1]

[Anonymous], PHYS REV LETT

[2] Ripples and Layers in Ultrathin MoS2 Membranes [J].

Brivio, Jacopo ;

Alexander, Duncan T. L. ;

Kis, Andras .

NANO LETTERS, 2011, 11 (12) :5148-5153

[3] In situ synthesis of MoS2/graphene nanosheet composites with extraordinarily high electrochemical performance for lithium ion batteries [J].

Chang, Kun ;

Chen, Weixiang .

CHEMICAL COMMUNICATIONS, 2011, 47 (14) :4252-4254

[4] Electrochemical hydrogen storage in MoS2 nanotubes [J].

Chen, J ;

Kuriyama, N ;

Yuan, H ;

Takeshita, HT ;

Sakai, T .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (47) :11813-11814

[5] Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials [J].

Coleman, Jonathan N. ;

Lotya, Mustafa ;

O'Neill, Arlene ;

Bergin, Shane D. ;

King, Paul J. ;

Khan, Umar ;

Young, Karen ;

Gaucher, Alexandre ;

De, Sukanta ;

Smith, Ronan J. ;

Shvets, Igor V. ;

Arora, Sunil K. ;

Stanton, George ;

Kim, Hye-Young ;

Lee, Kangho ;

Kim, Gyu Tae ;

Duesberg, Georg S. ;

Hallam, Toby ;

Boland, John J. ;

Wang, Jing Jing ;

Donegan, John F. ;

Grunlan, Jaime C. ;

Moriarty, Gregory ;

Shmeliov, Aleksey ;

Nicholls, Rebecca J. ;

Perkins, James M. ;

Grieveson, Eleanor M. ;

Theuwissen, Koenraad ;

McComb, David W. ;

Nellist, Peter D. ;

Nicolosi, Valeria .

SCIENCE, 2011, 331 (6017) :568-571

[6]

Dominko R, 2002, ADV MATER, V14, P1531, DOI 10.1002/1521-4095(20021104)14:21<1531::AID-ADMA1531>3.0.CO

[7]

2-P

[8] Intercalation of inorganic fullerene-like structures yields photosensitive films and new tips for scanning probe microscopy [J].

Homyonfer, M ;

Alperson, B ;

Rosenberg, Y ;

Sapir, L ;

Cohen, SR ;

Hodes, G ;

Tenne, R .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (11) :2693-2698

[9]

Hu Yong-jun, 1986, Acta Physica Sinica, V35, P1447

[10]

KAM KK, 1982, J PHYS CHEM-US, V86, P463, DOI 10.1021/j100393a010

← 1 2 →