Impacts of in-plane strain on commensurate graphene/hexagonal boron nitride superlattices

Due to atomically thin structure, graphene/hexagonal boron nitride (G/hBN) heterostructures are intensively sensitive to the external mechanical forces and deformations being applied to their lattice structure. In particular, strain can lead to the modification of the electronic properties of G/hBN. Furthermore, moiré structures driven by misalignment of graphene and hBN layers introduce new features to the electronic behavior of G/hBN. Utilizing ab initio calculation, we study the strain-induced modification of the electronic properties of diverse stacking faults of G/hBN when applying in-plane strain on both layers, simultaneously. We observe that the interplay of few percent magnitude in-plane strain and moiré pattern in the experimentally applicable systems leads to considerable valley drifts, band gap modulation and enhancement of the substrate-induced Fermi velocity renormalization. Furthermore, we find that regardless of the strain alignment, the zigzag direction becomes more efficient for electronic transport, when applying in-plane non-equibiaxial strains. •Giant strain-induced valley drifts and band gap modulation for non-equibiaxial strain.•Largely tunable band gaps at low strain costs (1-3%) compared to monolayer graphene (>20%).•Substrate-induced Fermi velocity renormalization is enhanced for in-plane biaxial strain.•For non-equibiaxial strains, regardless of the strain alignment, zigzag direction is more efficient for electronic transport.