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

Zhao, Junhua, Kou, Liangzhi, Jiang, Jin-Wu, & Rabczuk, Timon (2014) Tension-induced phase transition of single-layer molybdenum disulphide (MoS2) at low temperatures. Nanotechnology, 25(29).

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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.

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12 citations in Scopus
14 citations in Web of Science®
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ID Code: 98209
Item Type: Journal Article
Refereed: Yes
Keywords: Phase transition, Tension
DOI: 10.1088/0957-4484/25/29/295701
ISSN: 1361-6528
Divisions: Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 29 Aug 2016 02:55
Last Modified: 01 Sep 2016 03:42

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