The combination of vertical and in-plane heterostructures will create unprecedented structures that may produce novel physical properties. In this study, the failure mechanism of a bilayer Gr/h-BN staggered stacked heterostructure (BGBN-SS) with different interlayer sp3 bonds, different interface connection, and various defects has been investigated. The results show that interlayer sp3 bonds and various defect affect the failure mechanism of BGBN-SS in two contrary ways. The sp3 bonds raise the primary strain of the BGBN-SS-containing various defects and different interface connection, and can weaken tensile stresses and strain and Young’s modulus. However, the creation of interlayer bonding leads the bilayer heterostructure gradually changed to “quasi three-dimensional” structure. The stronger interlayer interaction induced by sp2–sp3 bonds in “quasi three-dimensional” structure can strengthen the interlayer shell modulus and load transfer rate. In addition, the mechanical properties of interface C–N bonding are greater than that of interface C–B bonding, indicating that C–N bonding at interface could improve the stability and ductility of the composite effectively. The square nanoholes are more likely to accumulate the local stress of the system, compared with circular nanoholes. The changing of sp2 hybridization of interlayer bonds transforms to a weak hybrid sp3 bonds. As a result, the special defects (interlayer bonding) introduce a new stress transfer mode (different from vdW heterostructures and in-plane hybrid nanostructures.

中文翻译：

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通过层间 sp3 键、界面连接和缺陷调节双层 Gr/h-BN 交错堆叠异质结构的失效机制

垂直和面内异质结构的结合将创造前所未有的结构，可能会产生新的物理特性。在这项研究中，研究了具有不同层间 sp3 键、不同界面连接和各种缺陷的双层 Gr/h-BN 交错堆叠异质结构 (BGBN-SS) 的失效机制。结果表明，层间sp3键和各种缺陷以两种相反的方式影响BGBN-SS的失效机制。sp3 键提高了含 BGBN-SS 的各种缺陷和不同界面连接的初级应变，并可以减弱拉伸应力和应变以及杨氏模量。然而，层间键合的产生导致双层异质结构逐渐转变为“准三维”结构。在“准三维”结构中由 sp2-sp3 键引起的更强的层间相互作用可以增强层间壳模量和载荷传递速率。此外，界面C-N键合的力学性能大于界面C-B键合的力学性能，表明界面处的C-N键合可以有效提高复合材料的稳定性和延展性。与圆形纳米孔相比，方形纳米孔更有可能积聚系统的局部应力。层间键的 sp2 杂化转变为弱杂化 sp3 键。因此，特殊缺陷（层间键合）引入了一种新的应力传递模式（不同于 vdW 异质结构和面内混合纳米结构）。