On the bending of rectangular atomic monolayers along different directions: an ab initio study

TL;DR

This study uses first-principles calculations to analyze how different atomic monolayers bend along various directions, revealing complex anisotropic behaviors in bending stiffness that challenge traditional continuum models.

Contribution

It provides detailed ab initio insights into the directional dependence of bending properties of monolayers, introducing effective thickness adjustments for continuum modeling.

Findings

Bending modulus shows significant anisotropy across different monolayers.

Flexoelectric coefficient is nearly isotropic.

Traditional continuum models with uniform thickness are inadequate for some materials.

Abstract

We study the bending of rectangular atomic monolayers along different directions from first principles. Specifically, choosing the phosphorene, GeS, TiS$_3$, and As$_2$S$_3$ monolayers as representative examples, we perform Kohn-Sham density functional theory calculations to determine the variation in transverse flexoelectric coefficient and bending modulus with the direction of bending. We find that while the flexoelectric coefficient is nearly isotropic, there is significant and complex anisotropy in bending modulus that also differs between the monolayers, with extremal values not necessarily occurring along the principal directions. In particular, the commonly adopted orthotropic continuum plate model with uniform thickness fails to describe the observed variations in bending modulus for GeS, TiS$_3$, and As$_2$S$_3$. We determine the direction-dependent effective thickness for use in such continuum models. We also show that the anisotropy in bending modulus is not associated with the rehybridization of atomic orbitals.