Establishing Epitaxial Connectedness in Multi-Stacking: The Survival of Thru-Holes in Thru-Hole Epitaxy

Thru-hole epitaxy has recently been reported to be able to grow readily detachable domains crystallographically aligned with the underlying substrate over 2D mask material transferred onto a substrate. [Jang et al., Adv. Mater. Interfaces 2023, 10, 2201406] While the experimental demonstration of thru-hole epitaxy of GaN over multiple stacks of h-BN was evident, the detailed mechanism of how small holes in each stack of h-BN survived as thru-holes during multiple stacking of h-BN was not intuitively clear. Here, Monte Carlo simulations is used to investigate the conditions under which holes in each stack of 2D mask layers can survive as thru-holes during multiple stacking. If holes are highly anisotropic in shape by connecting smaller holes in a particular direction, thru-holes can be maintained with a high survival rate per stack, establishing more epitaxial connectedness. Our work verifies and supports that thru-hole epitaxy is attributed to the epitaxial connectedness established by thru-holes surviving even through multiple stacks.