Tight-binding Piezoelectric Theory and Electromechanical Coupling Correlations for Transition Metal Dichalcogenide Monolayers

TL;DR

This paper develops a tight-binding and Berry phase-based atomic-scale theory to understand and predict piezoelectricity, electron-phonon coupling, and pseudomagnetic fields in transition metal dichalcogenide monolayers, facilitating experimental validation.

Contribution

It introduces a novel tight-binding piezoelectric model linking electronic properties to strain-induced effects in TMD monolayers, expanding theoretical tools for 2D material analysis.

Findings

Predicted electronic Grüneisen parameters for TMDMs.

Revealed correlation between piezoelectric coefficients and pseudomagnetic gauge fields.

Provided experimentally testable predictions for electron-phonon interactions.

Abstract

The lack of inversion symmetry in semiconducting transition metal dichalcogenide monolayers (TMDMs) enables a considerable molecular-level intrinsic piezoelectricity, which opens prospects for atomically-thin piezotronics and optoelectronics. Here, based on the tight-binding (TB) approach and Berry phase polarization theory, we establish an atomic-scale TB theory for demonstrating piezoelectric physics in TMDMs. Using the TB piezoelectric theory, we predict their electronic Gr\"{u}neisen parameters (EGP) which measure the electron-phonon couplings. By virtue of the constructed analytical piezoelectric model, we further reveal the correlation between the electronic contribution to piezoelectric coefficients and strain-induced pseudomagnetic gauge field (PMF). These predicted EGP and PMF for TMDMs are experimentally testable, and hence the TB piezoelectric model is an alternative theoretical framework for calculating electron-phonon interactions and PMF.