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

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 Grüneisen 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.

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Cited by in corpus (4)

• Piezoelectricity and Topological Quantum Phase Transitions in Two-Dimensional Spin-Orbit Coupled Crystals with Time-Reversal Symmetry
• Pseudo-gauge Fields in Dirac and Weyl Materials
• Comment on "Piezoelectricity in planar boron nitride via a geometric phase"
• Reply to "Comment on 'Piezoelectricity in planar boron nitride via a geometric phase'"