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

Abstract

Abstract We study the bending of rectangular atomic monolayers along different directions from first principles. Specifically, choosing the phosphorene, GeS, TiS3, and As2S3 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, TiS3, and As2S3. 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.