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In this article, based on first-principles calculations, we systematicallystudy functionalization induced diamonization of graphene bilayer andgraphene-BN hybrid bilayer. With single-side functionalization, the diamondizedstructures are magnetic semiconductor. Interestingly, if both sides of thebilayer are functionalized, diamondization becomes spontaneous without abarrier. On the other hand, when the bottom layer of the bilayer graphene isreplaced by a single hexagonal BN layer, the diamondized structure becomesnonmagnetic metal. The tunable electronic and magnetic properties pave newavenues to construct graphene-based electronics and spintronics devices.

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