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Defect states in 2D materials present many possible uses but bothexperimental and computational characterization of their spectroscopicproperties is difficult. We provide and compare results from 13 DFT and abinitio computational methods for up to 25 excited states of a paradigm system,the VNCB defect in hexagonal boron nitride (h-BN). Studied include include: (i)potentially catastrophic effects for computational methods arising from themulti-reference nature of the closed-shell and open-shell states of the defect,which intrinsically involves broken chemical bonds, (ii) differing results fromDFT and time-dependent DFT (TDDFT) calculations, (iii) comparison of clustermodels to periodic-slab models of the defect, (iv) the starkly differingeffects of nuclear relaxation on the various electronic states as broken bondstry to heal that control the widths of photoabsorption and photoemissionspectra, (v) the effect of zero-point energy and entropy on free-energydifferences, (vi) defect-localized and conduction/valence band transitionnatures, and (vii) strategies needed to ensure that the lowest-energy state ofa defect can be computationally identified.

journal of chemical theory and computation

Understanding and calibrating Density-Functional-Theory calculations  describing the energy and spectroscopy of defect sites in hexagonal boron  nitride