Negative poisson’s ratio in single-layer black phosphorus

Abstract

The Poisson’s ratio is a fundamental mechanical property that relates the resulting lateral strain to applied axial strain. Although this value can theoretically be negative, it is positive for nearly all materials, though negative values have been observed in so-called auxetic structures. However, nearly all auxetic materials are bulk materials whose microstructure has been specifically engineered to generate a negative Poisson’s ratio. Here we report using first-principles calculations the existence of a negative Poisson’s ratio in a single-layer, two-dimensional material, black phosphorus. In contrast to engineered bulk auxetics, this behaviour is intrinsic for single-layer black phosphorus, and originates from its puckered structure, where the pucker can be regarded as a re-entrant structure that is comprised of two coupled orthogonal hinges. As a result of this atomic structure, a negative Poisson’s ratio is observed in the out-of-plane direction under uniaxial deformation in the direction parallel to the pucker. Auxetic materials display a negative Poisson’s ratio and are usually observed in engineered structures. Here, the authors observe intrinsic auxetic behaviour in unmodified two-dimensional black phosphorous by first-principles calculations, with the auxetic behaviour resulting from its puckered structure.