Identification of novel split-vacancy transition metal color centers in nanodiamond via time-dependent density functional theory

With a growing interest in optically active sites in diamond and related materials, the need exists to identify novel defects that operate at desired wavelengths. In this study, we employ time-dependent density functional theory to search a large compositional space for novel color centers in diamond. Results are benchmarked against bulk computational approaches as well as experimental literature, and correspondence is observed between molecular and bulk values. Novel defects with potential for infrared emission are identified.