Graphene, materia prima, has emerged as a versatile material for twenty-first century applications. The attributes of this material have led a wave of intense research, which involves many diverse areas such as optoelectronics, catalysis, water purification, and photovoltaics. However, a major impediment to graphene is the absence of a band gap. Recent experimental research [Nature 488, 627-632 2012; Nat. Nano. 8, 119-124 2013] has shown that graphene can be synthesized with in-plane h-boron nitride to form various domain structures with high fidelity. These heterostructures can be a rich playground of electronic properties, which may improve light matter interactions. We explore the domain sizes of pattern-regrown heterostructures of graphene and its polymorphs with two edge terminations using plane wave density functional theory within the projector augmented wave method. We find that, similar to graphene nanoribbons, in 10 nm strips of graphene, confinement and size quantization leads to tunable energy gaps that depend specifically on the domain sizes of both materials. Moreover, most energy gaps are direct band gaps, which is favored over indirect band gaps. In the future, combining such integrated heterostructures with other two dimensional materials (black phosphorus) envisages many possible composite systems with exciting electronic properties for potential solar, or catalytic use.

Band gap formation in low dimensional heterostructures h-boron nitride and graphene

250th National Meeting (2015)

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