Possible nanophotonics applications of the $V_N{N}_B$ defect in hexagonal boron nitride

Abstract

The $V_N{N}_B$ defect in hexagonal boron nitride (h-BN), comprising a nitrogen vacancy adjacent to a nitrogen-for-boron substitution, is modelled in regard to its possible usefulness in a nanophotonics device. The modelling is done on both a simple model compound and on a 2D periodic representation of the defect, considering its magnetic and spectroscopic properties. The electronic distribution in $V_N{N}_B$ excited states is very open-shell in nature, and to deal with this two new computational methods are developed: one allows standard density-functional theory (DFT) calculations to be employed to evaluate state energies, the other introduces techniques needed to apply the VASP computational package to these and many other problems involving excited states. Also of general use, results from DFT calculations are then calibrated against those from ab initio methods, seeking robust computational schemes. These innovations allow 45 electronic states of the defect in its neutral, +1 and -1 charged forms to be considered. The charged forms of the defect are predicted to display properties of potential interest to nanophotonics.

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Cited by in corpus (7)

• First-principles identification of single photon emitters based on carbon clusters in hexagonal boron nitride
• Polarization dynamics of solid-state quantum emitters
• Comprehensive scheme for identifying defects in solid-state quantum systems
• Stimulated emission depletion spectroscopy of color centers in hexagonal boron nitride
• Spin coherence times of point defects in two-dimensional materials from first principles
• Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials
• Properties of quantum emitters in different hBN sample types particularly suited for nanophotonic integration