Interface-induced warping in hybrid two-dimensional materials

Two-dimensional hybrid materials consisting of heterogeneous domains have been of great interest. Using empirical molecular dynamical simulation, we show that the morphology of such hybrid 2D materials can extend into the third dimension via strong warping intrinsic to the interfaces between the domains. The interface warping stems from the compressive stress in the domain with a larger lattice constant and even penetrates into the stretched domain. Based on classic plate theory, we analytically quantify the amplitude, wave length and penetration depth of the interface warping as functions of the lattice mismatch, achieving good agreement with the simulations. Moreover, we propose that periodically placing pentagon-heptagon dislocations along the interface can eliminate the warping in the 2D material and such defective interface can be more favorable than the warped one over a critical domain size, which is consistent with recent experimental observations. Our results suggest that the interface warping in 2D hybrid materials should be considered in further exploring their promising properties.

二维的混合材料由异构的领域组成兴趣大。用实验分子的动态模拟，我们证明如此的混合 2D 材料的形态学能经由强壮的变弯延续到第三种尺寸对在域之间的接口内在。变弯的接口与一个更大的格子常数在领域源自压缩压力并且甚至渗透进拉长的领域。基于经典的板理论，我们经分解确定振幅，波长和作为格子的函数变弯的接口的穿入深度错配，与模拟完成好同意。而且，我们建议周期性地把五边形七边形脱臼放沿着接口能消除在 2D 材料变弯，如此的有缺点的接口能是比在一种批评领域尺寸上的弄歪的那个更有利的，它与最近的试验性的观察一致。我们的结果建议在 2D 混血儿材料变弯的接口应该在进一步探索他们的有希望的性质被考虑。