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arXiv · 1801.00995

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

Yunhua Wang·Zongtan Wang·Jie Li·Jie Tan·Biao Wang·Yulan Liu
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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.

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Yunhua Wang, Zongtan Wang, Jie Li, Jie Tan, Biao Wang, Yulan Liu. 2018-01-03. Tight-binding Piezoelectric Theory and Electromechanical Coupling Correlations for Transition Metal Dichalcogenide Monolayers. https://doi.org/10.1103/physrevb.98.125402

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