Theoretical analysis and experimental preparation of nanodiamond yttrium vacancy color center

Abstract This study conducts a theoretical analysis on the stable structure, charge transfer, energy level transition, and electronic structure of a diamond yttrium vacancy color center. The color center in a diamond is very important as a single photon source material for quantum information processing technology and applications, such as temperature sensors, solid-state quantum systems, photonics, lighting, imaging technology, and biomedicine. Nanodiamond yttrium vacancy color centers are prepared using the solid substitution method with physical vapor deposition and microwave plasma chemical vapor deposition equipment. The density functional theory (DFT) is used to analyze the stability, electronic structure, and co-doping of N, Si, and O on the related defect structure of a rare Earth element yttrium-doped diamond using first-principle calculations, demonstrating consistency with the experimental results. The research shows that the fluorescence wavelength of an yttrium vacancy color center measured using the solid substitution method is 701.2 nm, which is located in the red region. The system is most stable when a Y atom replaces a carbon atom and there are two vacancies around it. The zero-phonon line of the diamond YV 2 defect is predicted to be 708.855 nm. Additionally, the influence doping is analyzed with N, Si, and O atoms. An yttrium-doped diamond emits light in the visible light region, which provides a theoretical basis for the application of diamond yttrium vacancy color centers.