First-Principle Study of Er-Doped Diamond Defects

Abstract

Abstract: In this paper, the electronic structure, energy transition, and the effect of co-doping of N and B atoms on Er-doped diamond defects were investigated based on first-principles calculations. First, the defect formation energy and binding energy calculations are performed for Er-doped diamond. The results show that the stable structure of diamond ErV defects is a structure with one vacancy around the Er atom, and the stable valence of +3 valence. The electronic structure of the diamond defect is calculated using this stable structure, and its energy band and energy level structures are obtained. A zero-phonon line (ZPL) of 0.807 eV and emission wavelength of 1 536.289 nm are predicted for the ErV defect. Finally, the calculation of the co-doping of N and B atoms shows that the doping of N and B atoms can reduce the formation energy and increase the structural stability. Er doped diamond makes it emit light in the near infrared spectrum, which provides a theoretical basis for the application of Er diamond color center.

Key words: Er doping, diamond defect, first-principle, electronic structure, energy level transition, formation energy

CLC Number:

TAN Xin, ZHANG Bochen, REN Yuan, CHEN Chengbin, LIU Yuefei. First-Principle Study of Er-Doped Diamond Defects[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(6): 1023-1028.

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