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We calculate transversal flexoelectric coefficients along the principaldirections for fifty select atomic monolayers using ab initio DensityFunctional Theory (DFT). Specifically, considering representative materialsfrom each of Groups IV, III-V, V monolayers, transition metal dichalcogenides(TMDs), Group III monochalcogenides, Group IV monochalcogenides, transitionmetal trichalcogenides (TMTs), and Group V chalcogenides, we performsymmetry-adapted DFT simulations to calculate the flexoelectric coefficients atpractically relevant bending curvatures. We find that the materials demonstratelinear behavior and have similar coefficients along both principal directions,with values for TMTs being up to a factor of five larger than graphene. Inaddition, we find electronic origins for the flexoelectric effect, whichincreases with monolayer thickness, elastic modulus along bending direction,and sum of polarizability of constituent atoms.

Transversal flexoelectric coefficients for fifty select atomic monolayers from first principles