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

TL;DR

This study investigates the reversible structural transition in monolayer MoTe2 induced by excess charge carriers, revealing the kinetic energy barrier and the influence of doping on phase switching hysteresis.

Contribution

It provides a first-principles analysis of the kinetic mechanism and energy barriers for charge-induced phase transitions in MoTe2, highlighting the role of excess carriers.

Findings

Energy barrier for transition is 0.83 eV.

Excess charge lowers the transition state's energy.

Hysteresis depends on carrier density.

Abstract

Kinetic of a reversible structural transition between insulating (2H) and metallic (1T') phases in a monolayer MoTe2 due to an electrostatic doping is studied using first-principle calculations. The driving force for the structural transition is the energy gained by transferring excess electrons from the bottom of the conduction band to lower energy gapless states in the metallic phase as have been noticed in earlier studies. The corresponding structural transformation involves dissociation of Mo-Te bonds (one per formula unit), which results in a kinetic energy barrier of 0.83 eV. The transformation involves a consecutive movement of atoms similar to a domain wall motion. The presence of excess charge carriers modifies not only the total energy of the initial and final states, but also lowers an energy of the transition state. An experimentally observed hysteresis in the switching process can be attributed to changes in the kinetic energy barrier due to its dependence on the excess carrier density.