Interlayer dislocations in multilayer and bulk MoS${}_2$

TL;DR

This paper develops a mesoscale model to analyze interlayer dislocations in MoS2, examining their energy, strain fields, and effects on electronic properties across different film thicknesses.

Contribution

It introduces a novel mesoscale modeling approach for interlayer dislocations in transition metal dichalcogenides, focusing on MoS2 and its electronic implications.

Findings

Dislocation energy varies with film thickness.

Strain fields do not localize charge carriers at room temperature.

Electronic band edge profiles are unaffected by dislocations.

Abstract

Dislocations in van der Waals materials are linear defects confined to the interfaces between consecutive stoichiometric monolayers of a bulk layered crystal. Here, we present a mesoscale model for the description of interlayer dislocations in thin films of transition metal dichalcogenides. Taking 2H-MoS${}_2$ as a representative material, we compute the dependence of the dislocation energy on the film thickness, from few-layer MoS$_2$ to the bulk crystal, and analyse the strain field in the layers surrounding a dislocation. We also analyse the influence of strain field on the band edge profiles for electrons and holes, and conclude that the resulting energy profiles are incapable of localising charge carriers, in particular at room temperature.