Bending moduli for forty-four select atomic monolayers from first principles

Abstract

We calculate bending moduli along the principal directions for forty-four select atomic monolayers using ab initio density functional theory (DFT). Specifically, considering representative materials from each of Groups IV, III–V, V monolayers, Group IV monochalcogenides, transition metal trichalcogenides, transition metal dichalcogenides and Group III monochalcogenides, we utilize the recently developed Cyclic DFT method to calculate the bending moduli in the practically relevant but previously intractable low-curvature limit. We find that the moduli generally increase with thickness of the monolayer, while spanning three orders of magnitude between the different materials. In addition, structures with a rectangular lattice are prone to a higher degree of anisotropy relative to those with a honeycomb lattice. Exceptions to these trends are generally a consequence of unusually strong/weak bonding and/or significant structural relxation related effects.