Tension-induced phase transition of single-layer molybdenum disulphide (MoS2) at low temperatures

Junhua Zhao, Liangzhi Kou, Jin Wu Jiang, Timon Rabczuk

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

We show that the hexagonal structure of single-layer molybdenum disulphide (MoS2), under uniaxial tension along a zigzag direction for large deformations, can transfer to a new quadrilateral structure by molecular dynamics (MD) simulations when the temperature is below 40 K. The new phase remains stable after unloading, even at room temperature. The Young's modulus of the new phase along the zigzag direction is about 2.5 times higher than that of normal MoS2. Checking against density functional theory calculations shows that the new phase is preserved and displays excellent electrical conductivity. Our results provide physical insights into the origins of the new phase transition of MoS2 at low temperatures.

Original languageEnglish
Article number295701
JournalNanotechnology
Volume25
Issue number29
DOIs
Publication statusPublished - 2014 Jul 25
Externally publishedYes

Fingerprint

Phase Transition
Molybdenum
Phase transitions
Temperature
Electric Conductivity
Elastic Modulus
Molecular Dynamics Simulation
Unloading
Density functional theory
Molecular dynamics
Elastic moduli
Computer simulation
molybdenum disulfide
Direction compound

ASJC Scopus subject areas

  • Bioengineering
  • Chemistry(all)
  • Electrical and Electronic Engineering
  • Mechanical Engineering
  • Mechanics of Materials
  • Materials Science(all)

Cite this

Tension-induced phase transition of single-layer molybdenum disulphide (MoS2) at low temperatures. / Zhao, Junhua; Kou, Liangzhi; Jiang, Jin Wu; Rabczuk, Timon.

In: Nanotechnology, Vol. 25, No. 29, 295701, 25.07.2014.

Research output: Contribution to journalArticle

Zhao, Junhua ; Kou, Liangzhi ; Jiang, Jin Wu ; Rabczuk, Timon. / Tension-induced phase transition of single-layer molybdenum disulphide (MoS2) at low temperatures. In: Nanotechnology. 2014 ; Vol. 25, No. 29.
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