title: Tension-induced phase transition of single-layer molybdenum disulphide (MoS2) at low temperatures.
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.
authors: Jiangsu Key Laboratory of Advanced Food Manufacturing Equipment and Technology, Jiangnan University, 214122 Wuxi, People's Republic of China. Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar, Germany.
authors: Junhua
authors: J
authors: Zhao
authors: Liangzhi
authors: L
authors: Kou
authors: Jin-Wu
authors: JW
authors: Jiang
authors: Timon
authors: T
authors: Rabczuk