Graphene-hBN interlayer interactions from quantum Monte Carlo

Abstract

The interaction between graphene and hexagonal boron nitride (hBN) plays a pivotal role in determining the electronic and structural properties of graphene-based devices. In this work, we employ quantum Monte Carlo (QMC) to study the interlayer interactions and stacking-fault energy (SFE) between graphene and hBN. We generated QMC energies for several rigid bilayer stacking configurations and fitted these data to the Kolmogorov-Crespi type interlayer potential (ILP) model. Our QMC-derived potential offers a more reliable alternative to conventional density functional theory methods, which are prone to errors in predicting properties in van der Waals materials. This study enables highly accurate predictions of structural and electronic properties in graphene hBN heterostructures. The resulting ILP-QMC potential is made available for further use in simulating complex systems, such as twisted bilayer graphene (TBG) on hBN.