Jiang Jin-Wu, Rabczuk Timon, Park Harold S
Shanghai Institute of Applied Mathematics and Mechanics, Shanghai Key Laboratory of Mechanics in Energy Engineering, Shanghai University, Shanghai 200072, People's Republic of China.
Nanoscale. 2015 Apr 14;7(14):6059-68. doi: 10.1039/c4nr07341j.
The distinguishing structural feature of single-layered black phosphorus is its puckered structure, which leads to many novel physical properties. In this work, we first present a new parameterization of the Stillinger-Weber potential for single-layered black phosphorus. In doing so, we reveal the importance of a cross-pucker interaction term in capturing its unique mechanical properties, such as a negative Poisson's ratio. In particular, we show that the cross-pucker interaction enables the pucker to act as a re-entrant hinge, which expands in the lateral direction when it is stretched in the longitudinal direction. As a consequence, single-layered black phosphorus has a negative Poisson's ratio in the direction perpendicular to the atomic plane. As an additional demonstration of the impact of the cross-pucker interaction, we show that it is also the key factor that enables capturing the edge stress-induced bending of single-layered black phosphorus that has been reported in ab initio calculations.
单层黑磷的显著结构特征是其褶皱结构，这导致了许多新颖的物理性质。在这项工作中，我们首先提出了一种针对单层黑磷的斯廷林格 - 韦伯势的新参数化方法。通过这样做，我们揭示了一个交叉褶皱相互作用项在捕捉其独特力学性质（如负泊松比）方面的重要性。特别地，我们表明交叉褶皱相互作用使褶皱能够充当一个折返铰链，当它在纵向被拉伸时会在横向扩展。因此，单层黑磷在垂直于原子平面的方向上具有负泊松比。作为交叉褶皱相互作用影响的进一步证明，我们表明它也是能够捕捉从头算计算中报道的单层黑磷边缘应力诱导弯曲的关键因素。
