On the basis of the first-principles method, this paper discusses a new type of diamond PrV color center by using Vienna Ab-initio Simulation Package software and optimizes the possible configurations of the PrV defect. Theoretically, a stable structure of the diamond PrV color center is one where Pr is located at the center of the double vacancy. The electronic structure of the diamond color center is calculated by using this stable structure, and its energy band and energy level structures are obtained. A zero-phonon line (ZPL) of 1.0185 eV and emission wavelength of 1217.5 nm are predicted for the PrV color center. Calculation of the effects of co-doping of the diamond PrV color center with N or B atoms reveals improvements in energy band and energy level structures and provides a theoretical basis for the experimental preparation of PrV color centers.
