Diamondization of Graphene and Graphene-BN Bilayers: Chemical Functionalization and Electronic Structure Engineering

In this article, based on first-principles calculations, we systematically study functionalization induced diamonization of graphene bilayer and graphene-BN hybrid bilayer. With single-side functionalization, the diamondized structures are magnetic semiconductor. Interestingly, if both sides of the bilayer are functionalized, diamondization becomes spontaneous without a barrier. On the other hand, when the bottom layer of the bilayer graphene is replaced by a single hexagonal BN layer, the diamondized structure becomes nonmagnetic metal. The tunable electronic and magnetic properties pave new avenues to construct graphene-based electronics and spintronics devices.