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The $V_N N_B$ defect in hexagonal boron nitride (h-BN), comprising a nitrogenvacancy adjacent to a nitrogen-for-boron substitution, is modelled in regard toits possible usefulness in a nanophotonics device. The modelling is done onboth a simple model compound and on a 2D periodic representation of the defect,considering its magnetic and spectroscopic properties. The electronicdistribution in $V_N N_B$ excited states is very open-shell in nature, and todeal with this two new computational methods are developed: one allows standarddensity-functional theory (DFT) calculations to be employed to evaluate stateenergies, the other introduces techniques needed to apply the VASPcomputational package to these and many other problems involving excitedstates. Also of general use, results from DFT calculations are then calibratedagainst those from ab initio methods, seeking robust computational schemes.These innovations allow 45 electronic states of the defect in its neutral, +1and -1 charged forms to be considered. The charged forms of the defect arepredicted to display properties of potential interest to nanophotonics.

Possible nanophotonics applications of the $V_N N_B$ defect in hexagonal boron nitride