Supercell DFT calculations of charged defects in monolayer h-BN

We use density functional theory (DFT) calculations to study the
structure, energy stability, and electronic properties of point
charge defects in monolayer hexagonal boron nitride (h-BN).
We introduce and use a novel scheme based on atomistic models
and polarizable force fields to correct the formation energy of
charged defects resulting from our supercell DFT calculations.
The parameters of the polarizable force field are selected
to reproduce the in- and out-of-plane static dielectric
constants of monolayer h-BN, equal to 6.0 and 1.9, respectively.
Using this scheme, we find that the correction energies range
between 11 up to 50% of the uncorrected energies of vacancy and
substitutional charged defects in h-BN. These corrections have
a significant impact on the energy vs. Fermi level stability
diagrams of the point defects considered in this study.
We conclude this paper with an outlook on future research on
point defects in multilayer hybrid materials obtained by
combining graphene and h-BN.