Mechanical and electronic properties of lateral graphene and hexagonal boron nitride heterostructures

Owing to the promising applications in two dimensional devices, lateral graphene/h-BN (G/BN) heterostructures have attracted significant attentions. Here, we investigate the mechanical and electronic properties of lateral G/BN with different types of interfaces using density functional theory. For G/BN heterostructure with armchair (AC) or zigzag (ZZ) type interfaces, the intrinsic tensile strength is close to that of pristine graphene. For the heterostructure with the misorientated interface, the intrinsic tensile strength highly relies on the misorientation angle. G/BN heterostructure with Clar's interface is found to be mechanically more stable than those with non-Clar's interface. Moreover, with the uniaxial tensile strain increasing from 0% to 10%, the band gap of the G/BN with ZZ interfaces are nearly unchanged while the G/BN with AC interfaces shows a non-monotonic variation of band gaps. These theoretical results provide a useful picture for the interface effects on the mechanical and electronic behaviors of lateral G/BN heterostructures. (C) 2018 Elsevier Ltd. All rights reserved.