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 journalArticlepeer-review

50 Citations (Scopus)


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
Issue number29
Publication statusPublished - 2014 Jul 25
Externally publishedYes

ASJC Scopus subject areas

  • Bioengineering
  • General Chemistry
  • Electrical and Electronic Engineering
  • Mechanical Engineering
  • Mechanics of Materials
  • General Materials Science


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