Ab initio study of the effect of 2D layer rippling on the electronic properties of 2D/H-terminated diamond (100) heterostructures

We report an ab initio study of the effect of rippling on the structural and electronic properties of the hexagonal Boron Nitride (hBN) and graphene two-dimensional (2D) layers and heterostructures created by placing these layers on the Hydrogen-terminated (H-) diamond (100) surface. Surprisingly, in graphene, rippling does not open a band gap at the Dirac point but does cause the Dirac cone to be shifted and distorted. For the 2D/H-diamond (100) heterostructures, a combined sampling and a clustering approach were used to find the most favorable alignment of the 2D layers. Heterostructures with rippled layers were found to be the most stable. A larger charge transfer was observed in the heterostructures with rippled hBN (graphene) than their planner counterparts. Band offset analysis indicates a Type-II band alignment for both the wavy and planar heterostructures, with the corrugated structure having stronger hole confinement due to the larger valence band offset between the hBN layer and the H-diamond (100) surface. Graphic abstract