First-Principle Study On The Influence Of Common Impurities In Diamond On The Electronic Structure Of Ce-Related Defects
OPTICAL MATERIALS EXPRESS(2021)
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. (c) 2021 Optical Society of America under the terms of the OSA Open Access Publishing Agreement
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Key words
diamond,electronic structure,defects,common impurities,first-principle,ce-related
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