Flexoelectric and piezoelectric coupling in a bended MoS$_2$ monolayer

TL;DR

This study uses DFT and phenomenological models to analyze flexoelectric and piezoelectric effects in bent MoS₂ monolayers, revealing their potential for strain engineering and flexible electronics.

Contribution

It provides a detailed analysis of flexoelectric and piezoelectric tensors in bent MoS₂ monolayers using combined theoretical approaches, which is novel.

Findings

Calculated flexoelectric and piezoelectric tensor components.

Analyzed dipole moment, strain, and strain gradient dependencies.

Results support applications in strain engineering and flexible electronics.

Abstract

Low-dimensional (LD) transition metal dichalcogenides (TMDs) in the form of nanoflakes, which consist of one or several layers, are the subject of intensive fundamental and applied research. Due to the size-induced transition from a bulk to nanoscale, they can be both nonpolar, piezoelectric or even ferroelectric. Also, in terms of electronic properties, they can be direct-band semiconductors, semi-metals or even metals. The tuning of the electronic properties in the LD-TMDs are commonly related with applied strains and strain gradients, which can affect strongly their polar properties via the piezoelectric and flexoelectric couplings. Using the density functional theory (DFT) and phenomenological Landau approach, we studied the bended 2H-MoS$_2$ monolayer and analyzed its flexoelectric and piezoelectric properties. The dependences of the dipole moment, strain and strain gradient on the coordinate along the layer were calculated. From these dependences the components of the flexoelectric and piezoelectric tensors have been determined and analyzed. Obtained results are useful for applications of LD-TMDs in strain engineering and flexible electronics.