First-principle study on the influence of common impurities in diamond on the electronic structure of Ce-related defects

Abstract

This paper determines the stable configuration and electronic structure of Ce-related defects (CeV) in diamonds doped with N, B, and Si impurities using the first-principle method based on density functional theory (DFT) and the Vienna ab-initio simulation package VASP software package. To this end, the zero-phonon line size of the color center of the doped diamond CeV is calculated and the corresponding fluorescence wavelength is measured. The results provide a theoretical explanation of the influence of various impurities on the fluorescence of the CeV color center in diamonds and provides a reference for their fabrication and application.