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Using density functional theory (DFT), we study charge transfer betweenhexagonal boron nitride (h-BN) point defects and graphene in h-BN/grapheneheterostructures for a range of intrinsic defects -- nitrogen vacancy, boronvacancy, nitrogen antisite and boron antisite. We show that traditional methodsthat calculate charge transfer by spatial discrimination of charge to differentatoms suffer from the misallocation of charge and introduce an alternativemethod that relies on the integration of the density of states. We also showthat DFT calculations of charge transfer have cell size dependencies due to achange in the density of states in the vicinity of the defect levels. Ourresults indicate that the nitrogen and boron anitsites do not participate incharge transfer, whereas the nitrogen and boron vacancies experience thetransfer of a whole electron. Additionally, we show that a change in thegeometry of a defect corresponds to a change in the charge state of the defect.The results of our study will be invaluable for a wide variety of deviceapplications that involve charge transfer between h-BN defects and graphene inh-BN/graphene heterostructures, while our methodology can be feasibly extendedto a wide range of point defects and heterostructures.

Charge transfer due to defects in hexagonal boron nitride/graphene heterostructures: an ab initio study