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

@article{Zhao2014TensioninducedPT,
  title={Tension-induced phase transition of single-layer molybdenum disulphide (MoS2) at low temperatures.},
  author={Junhua Zhao and Liangzhi Kou and Jin-Wu Jiang and Timon Rabczuk},
  journal={Nanotechnology},
  year={2014},
  volume={25 29},
  pages={295701}
}
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… CONTINUE READING