Phase Diagrams of Single Layer Two-Dimensional Transition Metal Dichalcogenides: Landau Theory

TL;DR

This paper develops a Landau theory-based thermodynamic model to analyze phase diagrams and structural phase transitions in single-layer transition metal dichalcogenides, revealing multiple phases and potential ferroelectricity.

Contribution

It introduces a Landau-type framework for understanding phase behavior in SL-TMDs, predicting multiple degenerate minima and ferroelectric phases.

Findings

Multiple structural phases with degenerate energy minima identified.

Out-of-plane ferroelectricity can exist in various phases.

Domain walls may become conductive under strain.

Abstract

Single layer (SL) two-dimensional transition metal dichalcogenides (TMDs), such as MoS2, ReS2, WSe2, and MoTe2 have now become the focus of intensive fundamental and applied researches due to their intriguing and tunable physical properties. These materials exhibit a broad range of structural phases that can be induced via elastic strain, chemical doping, and electrostatic field effect. These transitions in turn can open and close the band gap of SL-TMDs, leading to metal-insulator transitions, and lead to emergence of more complex quantum phenomena. These considerations necessitate detailed understanding of the mesoscopic mechanisms of these structural phase transitions. Here we develop the Landau-type thermodynamic description of SL-TMDs on example of SL-(MoS2)1-x-(ReS2)x system and analyze the free energy surfaces, phase diagrams, and order parameter behavior. Our results predict the existence of multiple structural phases with 2-, 6- and 12-fold degenerated energy minima for in-plane and out of plane order parameters. This analysis suggests that out-of-plane ferroelectricity can exist in many of these phases, with the switchable polarization being proportional to the out-of-plane order parameter. We further predict that the domain walls in SL-(MoS2)1-x-(ReS2)x should become conductive above a certain strain threshold.