Substitutional, Interchange and Stone-Wales Defects in Monolayer Hexagonal Boron Nitride: A Density Functional Theory

We have carried out the density functional theory (DFT) calculations of substitutional, interchange, and Stone-Wales defects in monolayer hexagonal Boron Nitride (h-BN). We model four configurations: nitrogen substitution (S B→N ), boron substitution (S N → B ), interchange (I B↔N ), and Stone-Wales (SW). The calculated formation energies of S B→N , S N → B , I B↔N , and SW are-186.50 eV, 200.45 eV, 7.48 eV, and 6.70 eV, respectively. In the case of substitutional defects, SB→N is more stable than SN→B, and the reaction is exothermic. The SW configuration has an energy 0.78 eV smaller than the I B↔N configuration. During atomic relaxation, S B→N and SW cause inward relaxation while S N → B and I B↔N cause outward relaxation. Furthermore, we calculated the density of states (DOS), and we show that new groups of states are formed around the Fermi level.