Graphene-hexagonal boron nitride van der Waals heterostructures: an examination of the effects of different van der Waals corrections

Abstract The structural and electronic properties of graphene on hexagonal boron nitride (hBN) as 2D van der Waals heterostructure were calculated using density functional theory method with corrections. Four corrections, along conventional PBE-DFT, utilized: the inter-atomic potentials-based DFT-D2, DFT-D3, Tkatchenko-Sheffler (TS), ab-initio, non-local correlation terms-based vdW-DF2-B86R. Results show that heterostructure, especially inter-monolayer spacing, are consistent previous theoretical works. In terms energetics, PBE-DFT resulted to no binding between hBN, while utilizing TS correction graphene-hBN adhesion energy value is experimental Electronic structure wise, essentially predicted a zero-gap all calculations involving corrections band gaps studies. However, exception TS, Dirac cone shifted upward in from Fermi level, making artificially p-doped. As such, recommended one most appropriate for heterostructure. This work demonstrated variations result different implementations but could be useful more expensive methods such GW.