A theoretical investigation of defects in a boron nitride monolayer

Abstract

We have investigated, using first-principles calculations, the energetic stability andstructural properties of antisites, vacancies and substitutional carbon defects in aboron nitride monolayer. We have found that the incorporation of a carbon atomsubstituting for one boron atom, in an N-rich growth condition, or a nitrogen atom, in aB-rich medium, lowers the formation energy, as compared to antisites and vacancydefects. We also verify that defects, inducing an excess of nitrogen or boron, such asNB and BN, are more stable in its reverse atmosphere, i.e.NB is more stable in a B-rich growth medium, whileBN is more stable in a N-rich condition. In addition we have found that the formation energy of aCN, in a N-richmedium, and CB in a B-rich medium, present formation energies comparable to those of the vacancies,VN and VB, respectively.