Structural stability of single-layer MoS2 under large strain

被引：43

作者：

Fan, Xiaofeng ^{[1
]}

Zheng, W. T. ^{[1
]}

Kuo, Jer-Lai ^{[2
]}

Singh, David J. ^{[1
,3
]}

机构：

[1] Jilin Univ, Coll Mat Sci & Engn, Changchun 130012, Peoples R China

[2] Acad Sinica, Inst Atom & Mol Sci, Taipei 10617, Taiwan

[3] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2015年 / 27卷 / 10期

关键词：

soft phonon mode; first-principle calculation; MoS2; TOTAL-ENERGY CALCULATIONS; MONOLAYER;

D O I：

10.1088/0953-8984/27/10/105401

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Out-of-plane relaxation can introduce MoS2 in flexible electronic/optoelectronic devices, while under larger strain it is possible to frustrate the structure of MoS2. On the basis of first-principle calculations, the ideal tensile stress strain relations and failure mechanism of single-layer MoS2 structure under large strain is investigated. The instability of phonon modes near the K point results in the decrease of tensile stress under large strain. The relative out-of-plane movement of Mo atoms is found to contribute to the mechanism of the soft phonon mode.

引用

页数：5

共 28 条

[1] Stretching and Breaking of Ultrathin MoS2 [J].

Bertolazzi, Simone ;

Brivio, Jacopo ;

Kis, Andras .

ACS NANO, 2011, 5 (12) :9703-9709

[2] Semiconductor-metal transition in semiconducting bilayer sheets of transition-metal dichalcogenides [J].

Bhattacharyya, Swastibrata ;

Singh, Abhishek K. .

PHYSICAL REVIEW B, 2012, 86 (07)

[3] Elastic Properties of Freely Suspended MoS2 Nanosheets [J].

Castellanos-Gomez, Andres ;

Poot, Menno ;

Steele, Gary A. ;

van der Zant, Herre S. J. ;

Agrait, Nicolas ;

Rubio-Bollinger, Gabino .

ADVANCED MATERIALS, 2012, 24 (06) :772-775

[4]

Feng J, 2012, NAT PHOTONICS, V6, P865, DOI [10.1038/NPHOTON.2012.285, 10.1038/nphoton.2012.285]

[5] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[6] Phonon bandgap engineering of strained monolayer MoS2 [J].

Jiang, Jin-Wu .

NANOSCALE, 2014, 6 (14) :8326-8333

[7] Tuning the Electronic Properties of Semiconducting Transition Metal Dichalcogenides by Applying Mechanical Strains [J].

Johari, Priya ;

Shenoy, Vivek B. .

ACS NANO, 2012, 6 (06) :5449-5456

[8]

Kibsgaard J, 2012, NAT MATER, V11, P963, DOI [10.1038/NMAT3439, 10.1038/nmat3439]

[9] 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

[10] Influence of quantum confinement on the electronic structure of the transition metal sulfide TS2 [J].

Kuc, A. ;

Zibouche, N. ;

Heine, T. .

PHYSICAL REVIEW B, 2011, 83 (24)

← 1 2 3 →