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

## TL;DR

This study compares lattice dynamical theory and ab-initio calculations to analyze piezoelectric properties of 2D materials like h-BN and MoS2, revealing microscopic factors influencing their piezoelectric behavior.

## Contribution

It provides a detailed comparison of lattice dynamical and ab-initio methods for calculating piezoelectric constants in 2D materials, clarifying the role of inner strains and microscopic quantities.

## Key findings

- Inner strain contributions depend on ionic displacements
- Lattice dynamics expresses inner strains via microscopic quantities
- Differences in piezoelectric behavior between h-BN and MoS2 explained

## 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.