Thickness dependence of hydrogen-induced phase transition in MoTe2

Abstract

Two-dimensional (2D) transition metal dichalcogenides (TMDs) usually exist in two or more structural phases with different physical properties, and can be repeatedly switched between these phases via different stimuli, making them potentially useful for memory devices. An understanding of the physics of interfaces between the TMDs and conventional semiconductors, or other 2D crystals forming heterogenous or homogeneous assemblies, is central to their successful application in technologies. However, to date, most theoretical works have explored phase-change properties of isolated TMD monolayers in vacuum. Using ab initio calculations, we show how interfacial effects modify the thermodynamics and kinetics of the phase transition by studying hydrogen-induced transitions in monolayers and bilayers of MoTe2. The phase-change properties of MoTe2 show substantial thickness dependence, with the timescale for a transition in the hydrogenated bilayer being about 107 times longer than that in a monolayer at room temperature. Our study highlights the importance of taking effects of immediate environment into account when predicting properties of 2D crystals.