Mn^(4+)掺杂La_(2)MgGeO_(6)长余辉发光的第一性原理研究  

First principles study on the persistent luminescence of Mn^(4+)-doped La_(2)MgGeO_(6)

作　　者：国金萌 朱华 张奇浩 沈洋 邓德刚 GUO Jinmeng;ZHU Hua;ZHANG Qihao;SHEN Yang;DENG Degang(College of Optical and Electronic Technology,China Jiliang University,Hangzhou 310018,China)

机构地区：[1]中国计量大学光学与电子科技学院,浙江杭州310018

出　　处：《中国计量大学学报》2023年第4期599-607,共9页Journal of China University of Metrology

基　　金：浙江省自然科学基金探索项目(No.LQ21F050011)。

摘　　要：目的:在微观层面上具体阐释La_(2)MgGeO_(6):Mn^(4+)长余辉发光材料的发光性质和余辉机制。方法:基于第一性原理计算,研究了La_(2)MgGeO_(6)的电子性质以及La_(2)MgGeO_(6):Mn^(4+)和本征点缺陷的热力学特性,得到陷阱中心的深度(缺陷能级在带隙中的位置)。结果:空位缺陷V_(O)在材料中作为电子陷阱,能级深度为0.69 eV;反位缺陷Mg_(Ge)和空位缺陷V_(Ge)在材料中作为空穴陷阱,能级深度分别为0.74 eV和0.78 eV。结论:Mn^(4+)作为发光中心存在于基质中,参与该材料的有效发光;本征电子陷阱VO和空穴陷阱V_(Ge)、Mg_(Ge)参与该材料的长余辉发光。Aims:This paper aims to elucidate the properties and the principle of the persistent luminescence(PersL)phenomenon of Mn^(4+)-doped La_(2)MgGeO_(6) at the microscopic level specifically.Methods:By applying first-principles calculations,we systematically investigated the electronic properties of La_(2)MgGeO_(6) and the thermodynamic properties of La_(2)MgGeO_(6):Mn^(4+)and intrinsic defects to obtain the depth of the trap center(the position of the defect energy level in the band gap).Results:Vacancy defect V O acted as an electron trap in the material with an energy level depth of 0.69 eV.Anti-position defect Mg_(Ge) and vacancy defect V_(Ge) acted as hole traps in the material with energy level depths of 0.74 eV and 0.78 eV,respectively.Conclusions:Mn^(4+)participates in the effective luminescence of the material as a luminescence center.Internal electron trap V O and hole traps V_(Ge) and Mg_(Ge) participate in the persistent luminescence of the material.

关 键 词：第一性原理计算 长余辉 掺杂 陷阱中心 

分 类 号：TB195.6[一般工业技术]