金刚石中Ce相关缺陷的光学性质的第一性原理研究  

First-principle study of the optical properties of Ce-related defects in diamonds

作　　者：未雪原 王健 刘瑶 贾苏元 魏乐斯 WEI Xueyuan;WANG Jian;LIU Yao;JIA Suyuan;WEI Lesi(Inner Mongolia Technical College of Mechanics and Electrics,Hohhot,010070,PR China;School of Mechanical Engineering,Inner Mongolia University of Science&Technology,Baotou,014010,PR China;Hohhot Center for Disease Control and Prevention,Hohhot,010000,PR China)

机构地区：[1]内蒙古机电职业技术学院,内蒙古呼和浩特010070 [2]内蒙古科技大学机械工程学院,内蒙古包头014010 [3]呼和浩特市疾病预防控制中心,内蒙古呼和浩特010000

出　　处：《光散射学报》2024年第2期155-161,共7页The Journal of Light Scattering

基　　金：内蒙古机电职业技术学院支持,项目编号:NJDZR2309。

摘　　要：本文利用基于密度泛函理论的第一性原理方法,运用VASP软件包对金刚石CeV2色心的光学性质进行计算。从理论上确定色心静态介电函数值为19.2。对色心折射率进行计算,确定色心的折射率为4.38;对消光系数和吸收系数进行计算,发现色心消光系数和吸收系数明显降低;对反射系数进行计算,发现色心的反射系数先高后低,结合吸收系数分析可知色心在低能区域透射率下降,高能区域透射率升高;对能量损耗系数进行计算,发现色心的能量损耗系数增大,由于能量损耗偏高,将色心于激发波长长度范围内激发具有十分重要的意义。我们从理论上验证了金刚石CeV2色心的光学性能,为后续的实验检测提供了理论基础。In this paper,the optical properties of CeV2 color center of diamond are calculated by using VASP software package based on the first principles method of density functional theory.The static dielectric function of the color center is determined to be 19.2 theoretically.The refractive index of color center is calculated,and the refractive index of color center is 4.38.The extinction coefficient and absorption coefficient are calculated,and it is found that the extinction coefficient and absorption coefficient of color center decrease obviously.The reflection coefficient is calculated,and it is found that the reflection coefficient of the color center is first high and then low,and the transmittance of the color center decreases in the low energy region and increases in the high energy region.By calculating the energy loss coefficient,it is found that the energy loss coefficient of the color center increases.Because of the high energy loss,it is very important to excite the color center in the range of excitation wavelength length.We have verified the optical properties of CeV2 color center of diamond theoretically,which provides a theoretical basis for the subsequent experimental detection.

关 键 词：第一性原理 金刚石铈色心 光学性质计算 

分 类 号：TN304.3[电子电信—物理电子学]