新型二维半导体材料磷烯掺杂改性研究  

Study on the modification of new two-dimensional semiconductor material phosphorene with doping

作　　者：张春红 张忠政[1,2] 闫万珺 覃信茂[2,3] 邓永荣[2,3] 周士芸[2,3] ZHANG Chun-hong;ZHANG Zhong-zheng;YAN Wan-jun;QIN Xin-mao;DENG Yong-rong;ZHOU Shi-yun(Mathematics and Physics Institute,Anshun University,Anshun 561000,China;Avionics and Information Network Engineering Center,Anshun University,Anshun 561000,China;Electronic Information Engineering Institute,Anshun University,Anshun 561000,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 [3]安顺学院电子信息工程学院,贵州安顺561000

出　　处：《光电子．激光》2019年第11期1140-1146,共7页Journal of Optoelectronics·Laser

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[黔科合LH字（2017)7042号];安顺学院校级学科平台项目（Asxyxkpt201803）资助项目

摘　　要：采用第一性原理赝势平面波方法,对硼(B)、氮(N)、砷(As)掺杂新型二维半导体材料磷烯的几何结构、电子结构和光学性质进行了计算与分析。计算结果表明:掺杂后,磷烯的结构参数a1、a2、θ1、θ2发生了明显的变化。B掺杂后,磷烯的带隙变窄,且由直接带隙转变为间接带隙半导体;N和As掺杂后,仍是直接带隙半导体,但带隙数值发生改变。B和N掺杂后,出现了新的态密度峰,这是由B原子的2p态电子和1N的2s态电子贡献的。光学性质的计算表明:B和N掺杂后,磷烯的静态介电常数ε1(0)明显减小,表现出介电能力减弱、导电能力增强;介电函数的虚部ε2的峰值减弱,是由于P的3p态电子和B的2p态电子、N的2p态电子发生了轨道杂化,削弱了不同能级间的电子跃迁;吸收系数峰值减弱,说明材料的透射性能增强;损失函数峰值向低能方向大幅移动且峰值大大降低,使得磷烯在紫外光范围的能量损失降低。As掺杂后,对光学性质的影响不像B和N掺杂那样变化显著。希望以上的研究结果能为新型二维半导体材料磷烯的开发与应用提供理论指导。By using the first-principles pseudo-potential plane wave method,the geometric structure,electronic structure and optical properties of new two-dimensional semiconductor material phosphorene with doping,such as boron(B),nitrogen(N)and arsenic(A s),a re calculated and analyzed.The calculated results show that the structural parameters(a1,a2,θ1,θ2)the phosphorene changed significantly after doping.After B doping,the band gap of the phosphonene is narrowed and converted from a direct bandgap to an indirect bandgap semiconductor.After N and As doping,it is still a direct bandgap semiconductor,but the band gap value changes.After B and N doping,some new peaks of the density of states appear,which are contributed by the B-2p state electrons and the N-2s states electrons.Optical properties calculation indicate that the static dielectric constant ej(0)decreases after B and N doping,which exhibits the weakened dielectric capacity and enhanced electrical conductivity.The peak of the imaginary part of the dielectric function e2 is weakened because of the orbital hybridization of the P-3p state electrons and the B-2p state electrons and N-2p state electrons,which weakens the electronic transition between different energy levels.The peak of the absorption is weakened,which indicates that the transmission performance of the phosphorene is enhanced;and the peak of the loss function shifts to the low energy direction and the peak value is greatly reduced,it indicates the energy loss of the phosphonene in the ultraviolet range is reduced After As doping,the effect on optical properties is not as significant as B and N doping.We hope that the above results can provide theoretical guidance for the development and application of new two-dimensional semiconductor material phosphonene.

关 键 词：磷烯 电子结构 光学性质 掺杂 第一性原理 

分 类 号：O474[理学—半导体物理] O881.1[理学—物理]