稀土La掺杂对新型二维材料磷烯光电性质的影响  

Effect of Rare Earth La Doping on Photoelectric Properties of New Two-dimensional Material Phosphorene

作　　者：李湘环 张忠政 张春红[1,2] 张琦 LI Xianghuan;ZHANG Zhongzheng;ZHANG Chunhong;ZHANG Qi(Mathematics and physics institute,Anshun University,Anshun 561000,GuiZhou,China;Mathematics and physics institute,Anshun University,Avionics and Information Network Engineering Center,Anshun University,Anshun561000 GuiZhou,China)

机构地区：[1]安顺学院数理学院,贵州安顺561000 [2]安顺学院航空电子电气与信息网络工程中心,贵州安顺561000

出　　处：《安顺学院学报》2020年第4期130-134,共5页Journal of Anshun University

基　　金：贵州省科学技术厅、安顺市人民政府、安顺学院联合科技基金资助项目“新型二维半导体材料磷烯掺杂改性的机理研究”[黔科合LH字(2017)7042号];安顺学院校级SRT项目“稀土掺杂新型二维半导体材料磷烯的理论研究”(项目编号:2017SRT11)。

摘　　要：采用密度泛函理论的第一性原理赝势平面波的方法,对磷烯掺入稀土元素La前后的物理结构、电子结构、介电函数和吸收系数进行了理论计算和分析。结果表明:掺杂La原子后,磷烯的物理结构发生了变化。能带结构仍为直接带隙,带隙宽度由0.923eV变为1.067eV,能带数目增多,态密度峰值减小。与未掺杂时相比,由于La原子的5d态电子的加入,使光电子跃迁的强度增大,静态介电常数?1(0)增大,虚部?2的峰值明显变大,并向低能方向有偏移。同时,吸收系数增大,吸收峰增多,说明可以利用La掺杂来提高磷烯的光电转换效率。希望以上计算结果能为新型二维材料磷烯在光电材料掺杂改性的实验和理论研究方面提供依据。Based on the first-principles pseudo-potential plane wave method,the physical structure,electronic structure,dielectric function,and absorption coefficient of the phosphorene with doping rare earth element La are theoretically calculated and analyzed.The results show that the physical structure of phosphorene changes after doping La atom.The band structure is still a direct band gap and the band gap width is changed from 0.923eV to 1.067eV.The number of energy bands increases and the peak of the state density decreases.Compared with the undoped state,the addition of La-5d electrons increase the intensity of the photoelectron transition,the static dielectric constant 1(0)increases,the peak of the imaginary part 2 becomes significantly larger,and moves toward lower energy.At the same time,the absorption coefficient increases and the absorption peaks increase,indicating that La doping can be used to improve the photoelectric conversion efficiency of phosphorene.The above calculation results can provide a basis for the experimental and theoretical research of doping modification of optoelectronic material phosphorene.

关 键 词：磷烯 第一性原理 掺杂 稀土 光电性质 

分 类 号：O474[理学—半导体物理]