Piezoelectricity in two-dimensional materials: a comparative study between lattice dynamics and ab-initio calculations

Abstract

Elastic constant C_{11} and piezoelectric stress constant e_{1,11} of two-dimensional (2D) dielectric materials comprising h-BN, 2H MoS2 and other transition metal dichalcogenides (TMDCs) and -dioxides (TMDOs) are calculated using lattice dynamical theory. The results are compared with corresponding quantities obtained by ab-initio calculations. We identify the difference between clamped-ion and relaxed-ion contributions with the dependence on inner strains which are due to the relative displacements of the ions in the unit cell. Lattice dynamics allows to express the inner strains contributions in terms of microscopic quantities such as effective ionic charges and optoacoustical couplings, which allows us to clarify differences in the piezoelectric behavior between h- BN versus MoS2. Trends in the different microscopic quantities as functions of atomic composition are discussed.

Accepted:PRB

References in corpus (6)

• Two Dimensional Atomic Crystals
• Vibrational and optical properties of MoS${}_2$: from monolayer to bulk
• Nanotube Piezoelectricity
• Piezoelectricity in planar boron nitride via a geometric phase
• Static dielectric response and Born effective charge of BN nanotubes from {\it ab initio} finite electric field calculations
• Fast relaxation of photo-excited carriers in 2D transition metal dichalcogenides

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