Tunable and sizeable band gaps in strained SiC3/hBN vdW heterostructures: a potential replacement for graphene in future nanoelectronics

In this work, we perform first-principles density functional theory calculations to study siligraphene (SiC3)/ hexagonal boron nitride (hBN) vdW-heterostructures. Siligraphene has comparable electronic properties to graphene, including the presence of a Dirac-like cone, thus we investigate its potential as a replacement for graphene. We find that, when internal strains induced by the high lattice mismatch between the SiC3 and hBN layers are reduced, a very small and non-tunable gap is induced in a hybrid bilayer heterostructure. However, the
picture becomes quite different when structures with higher internal strains are considered. In this scenario, the
compressive strain induces a buckling in the SiC3 sheet, resulting in larger band gaps. Additionally, in many configurations, the gaps are found to be quite tunable by the application of external strains or an electrical field. Such tunability is absent in graphene/hBN heterostructures, thus giving SiC3/hBN heterostructures a clear edge. The origin of this gap and its tunability are discussed in terms of the buckling in the SiC3 layer and the interlayer charge transfer. Finally, the optical properties of these heterostructures were also investigated. Strong absorption peaks in both visible and deep UV regions were found, which could be explored for applications in future optoelectronic devices.

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