期刊
NANOTECHNOLOGY
卷 25, 期 29, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0957-4484/25/29/295701
关键词
MoS2; Phase transition; Tension
资金
- Germany Science Foundation (DFG)
- National Natural Science Foundation of China [11302084]
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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