Abstract

Herein we show a density functional theory-based study performed on two recently predicted polymorphs of the BeH2 monolayer, ?-BeH2 and ?-BeH2. The ?-BeH2 phase possesses an in-plane negative Poisson's ratio (NPR), introducing it into the unique group of auxetic materials. Our assessment delves into the linear-elastic and finite-strain regimes to understand both polymorphs' structural and mechanical responses to deformation. We find that the in-plane NPR is shown to be only parallel to the bonds in ?-BeH2 and remains along the uniaxial tensile path. Concomitantly, an out-of-plane transition toward auxetic is also revealed in regions exhibiting conventional Poisson's ratios, making ?-BeH2 a bidirectionally auxetic material. While phase transitions in ?-BeH2 are triggered at very short strains, ?-BeH2 displays excellent elasticity against tension, superior to that of most currently known 2D materials. © 2022 Wiley Periodicals LLC.