Er掺杂金刚石缺陷的第一性原理研究  

First-Principle Study of Er-Doped Diamond Defects

作　　者：谭心[1] 张博晨 任元[1] 陈成斌 刘岳飞 TAN Xin;ZHANG Bochen;REN Yuan;CHEN Chengbin;LIU Yuefei(School of Mechanical Engineering,Inner Mongolia University of Science and Technology,Baotou 014010,China)

机构地区：[1]内蒙古科技大学机械工程学院,包头014010

出　　处：《人工晶体学报》2021年第6期1023-1028,1048,共7页Journal of Synthetic Crystals

基　　金：国家自然科学基金(61765012);内蒙古自然科学基金(2019MS05008);国家重点研发计划(2017YFF0207200,2017YFF0207203);内蒙古自治区科技创新指导项目(2017CXYD-2,KCBJ2018031)。

摘　　要：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.

关 键 词：Er掺杂 金刚石缺陷 第一性原理 电子结构 能级跃迁 形成能 

分 类 号：TQ163[化学工程—高温制品工业] O773[理学—晶体学]