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Kinetic of a reversible structural transition between insulating (2H) andmetallic (1T') phases in a monolayer MoTe2 due to an electrostatic doping isstudied using first-principle calculations. The driving force for thestructural transition is the energy gained by transferring excess electronsfrom the bottom of the conduction band to lower energy gapless states in themetallic phase as have been noticed in earlier studies. The correspondingstructural transformation involves dissociation of Mo-Te bonds (one per formulaunit), which results in a kinetic energy barrier of 0.83 eV. The transformationinvolves a consecutive movement of atoms similar to a domain wall motion. Thepresence of excess charge carriers modifies not only the total energy of theinitial and final states, but also lowers an energy of the transition state. Anexperimentally observed hysteresis in the switching process can be attributedto changes in the kinetic energy barrier due to its dependence on the excesscarrier density.

Kinetic mechanism for reversible structural transition in MoTe2 induced by excess charge carriers