Er掺杂金刚石缺陷的第一性原理研究

First-Principle Study of Er-Doped Diamond Defects

本文以第一性原理计算为基础,研究了Er掺杂后金刚石的电子结构、能级跃迁及N、B原子共掺杂对金刚石Er相关缺陷的影响。首先对Er掺杂后金刚石的形成能与结合能进行计算,结果表明掺杂后的稳定结构为Er原子周围存在1个空位的结构,稳定价态为+3价。然后预测零点跃迁能(ZPL)是0.807 eV,对应激发的光子波长为1536.289 nm。最后对N、B原子共掺杂计算,结果表明N、B原子的掺入可以使形成能降低,增加结构稳定性。Er掺杂金刚石使其在近红外光谱发光,为Er金刚石色心的应用提供了理论依据。

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 1536.289 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.