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The 1T_prime phase of transition metal dichalcogenides (TMDs) is a lowsymmetry charge density wave (CDW) phase, which can be regarded as aperiodically distorted structure (Peierls distortion) of the high symmetry 1Tphase. In this paper, using density functional theory (DFT) calculations, wereport that the positive charge (hole) injection is an effective method tomodulate the Peierls distortion of MoS2 1T_prime for new CDW phase and superiorelectromechanical properties. A new stable CDW phase is discovered at holedoping level of ~ 0.10h+/atom, named as 1Tt_prime. The hole charging anddischarging can induce a reversible phase transition of MoS2 among the threephases, 1T, 1T_prime and 1Tt_prime. Such reversible phase transition leads tosuperior electromechanical properties including a strain output as high as-5.8% with a small hysteresis loop, multi-step super-elasticity, andmulti-shape memory effect, which are valuable in active electromechanicaldevice designs at nanoscale. In-depth analysis on the change of electronicstructure under hole doping was performed to understand the new CDW phase andthe observed phase transition. Using charge doping to modulate the Peierlsdistortion in two-dimensional materials can serve as a general concept fornano-active material designs.

Modulating Peierls distortion of 1T_prime MoS2 via charge doping: a new  charge density wave phase, reversible phase transition, and excellent  electromechanical properties