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The distinguishing structural feature of single-layer black phosphorus is itspuckered structure, which leads to many novel physical properties. In thiswork, we first present a new parameterization of the Stillinger-Weber potentialfor single-layer black phosphorus. In doing so, we reveal the importance of across-pucker interaction term in capturing its unique mechanical properties,such as a negative Poisson's ratio. In particular, we show that thecross-pucker interaction enables the pucker to act as a re-entrant hinge, whichexpands in the lateral direction when it is stretched in the longitudinaldirection. As a consequence, single-layer black phosphorus has a negativePoisson's ratio in the direction perpendicular to the atomic plane. As anadditional demonstration of the impact of the cross-pucker interaction, we showthat it is also the key factor that enables capturing of the edgestress-induced bending of single-layer black phosphorus that has been reportedin ab initio calculations.

nanoscale

A Stillinger-Weber Potential for Single-Layer Black Phosphorus, and the  Importance of Cross-Pucker Interactions for Negative Poisson's Ratio and Edge  Stress-Induced Bending