掺杂对新型二维材料磷烯光电性质的影响

量子电子学报 ›› 2021, Vol. 38 ›› Issue (1): 108-115.

掺杂对新型二维材料磷烯光电性质的影响

张忠政1;3, 张春红1;3, 闫万珺2;3, 覃信茂2;3

1 安顺学院数理学院, 贵州安顺561000; 2 安顺学院电子与信息工程学院, 贵州安顺561000; 3 安顺学院航空电子电气与信息网络工程中心, 贵州安顺561000

收稿日期:2020-05-07 修回日期:2020-07-12 出版日期:2021-01-28 发布日期:2021-02-01
作者简介:张忠政( 1982 - ), 山东滕州人, 硕士, 副教授, 主要从事光电子材料计算方面的研究。E-mail: zzz8292@163.com
基金资助:
Supported by the Joint Science and Technology Fund of Guizhou Provincial Department of Science and Technology, Anshun Municipal Government, Anshun University (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), Anshun University School-Level Discipline Platform Project (安顺学院校级学科平台项目, Asxyxkpt201803)

Influence of doping on photoelectric properties of new two-dimensional material phosphorene

ZHANG Zhongzheng1;3, ZHANG Chunhong1;3, YAN Wanjun2;3, QIN Xinmao2;3

1 School of Mathematics and Physics, Anshun University, Anshun 561000, China; 2 School of Electronic and Information Engineering, Anshun University, Anshun 561000, China; 3 Avionics and Information Network Engineering Center, Anshun University, Anshun 561000, China

Received:2020-05-07 Revised:2020-07-12 Published:2021-01-28 Online:2021-02-01

摘要/Abstract

摘要： 利用第一性原理赝势平面波方法计算了杂质(X=C, Al) 掺杂新型二维材料磷烯的结构参数、能带结构、Mulliken 布居分析、差分电荷密度以及光学性质。结果表明杂质掺杂后磷烯材料的结构发生了畸变, 但是掺杂体系的结构是稳定的。C 掺杂后, 费米能级进入价带中, 带隙变窄, 变为0.826 eV 的直接带隙; Al 掺杂后, 体系变为间接带隙半导体, 带隙略有展宽, 带隙为0.965 eV。Mulliken 布居分析和差分电荷密度的分析都表明掺杂后体系的电荷分布发生了转移, C 原子附近出现了电荷积累, 而Al 原子附近出现了电荷消耗。在(1 0 0) 极化方向上的光学性质计算表明: 在红光及红外线的范围内, C 掺杂后磷烯材料储存电磁能的能力有所减弱, 而Al 掺杂后储存电磁能的能力有所增强; C 掺杂后折射率n0 减小, Al 掺杂后折射率n0 增大; 吸收系数和反射率峰值均降低; 掺杂前后磷烯材料都可作为光储存材料。以上结果说明采用不同杂质掺杂可以调制磷烯材料的光电性质。

关键词: 材料, 光电性质, 掺杂, 磷烯

Abstract: The first-principles pseudo-potential plane wave method is used to calculate the geometric structure, band structure, Mulliken population analysis, differential charge density and optical properties of the new two-dimensional material phosphorene doped with impurities (X=C, Al). Results show that the phosphorene structure is distorted after impurity doping, but structure of the doping system is stable. After C doped, the Fermi energy level enters the valence band, the band gap becomes narrower and it becomes a direct band gap of 0.826 eV. After Al doped, the system becomes an indirect band gap semiconductor with a slightly widened band gap of 0.965 eV. Both Mulliken population analysis and differential charge density analysis show that the charge distribution of the system shifts after doping, charge accumulation occurs near C atom, and charge consumption occurs near Al atom. The optical properties in the (1 0 0) polarization direction are calculated. In the range of red light and infrared light, the capacity of phosphorene material to store electromagnetic energy is reduced after C doped, and the capacity to store electromagnetic energy is enhanced after Al doped. The refractive index n0 decreases after C doped, while the refractive index n0 increases after Al doped. The peaks of absorption coefficient and reflectivity decrease. The phosphorene materials can be used as light storage materials before and after doped. The above results indicate that the photoelectric properties of the phosphorene material can be modulated by C and Al doped according to actual needs.

Key words: materials, photoelectric properties, doping, phosphorene

中图分类号:

O472+.3

张忠政, , 张春红, 闫万珺, 覃信茂, . 掺杂对新型二维材料磷烯光电性质的影响[J]. 量子电子学报, 2021, 38(1): 108-115.

ZHANG Zhongzheng, , ZHANG Chunhong, YAN Wanjun, QIN Xinmao, . Influence of doping on photoelectric properties of new two-dimensional material phosphorene[J]. Chinese Journal of Quantum Electronics, 2021, 38(1): 108-115.

参考文献 32

[1]	Li L K, Yu Y J, Ye G J, et al. Black phosphorus field-effect transistors [J]. Nature Nanotechnology, 2014, 9(5): 372-377.
[2]	Du Y L, Ou Yang C Y, Shi S Q, et al. Ab initio studies on atomic and electronic structures of black phosphorus [J]. Journal of
	Applied Physics, 2010, 107: 093718.
[3]	Lu W L, Nan H Y, Hong J H, et al. Plasma-assisted fabrication of monolayer phosphorene and its Raman characterization [J].
	Nano Research, 2014, 7: 853-859.
[4]	Wei Q, Peng X H. Superior mechanical flexibility of phosphorene and few-layer black phosphorus [J]. Applied Physics Letters,
20	14, 104: 251915.
[5]	Jiang J W, Park H S. Negative poisson’s ratio in single-layer black phosphorus [J]. Nature Communications, 2014, 5: 4727.
[6]	Rodin A S, Carvalho A, Castro Neto A H. Strain-induced gap modification in black phosphorus [J]. Physical Review Letters,
20	14, 112: 176801.
[7]	Peng X H, Wei Q, Copple A. Strain-engineered direct-indirect band gap NSFC 2017 transition and its mechanism in twodimensional
	phosphorene [J]. Physical Review B, 2014, 90: 085402.
[8]	Liu H, Neal A T, Zhu Z, et al. Phosphorene: An unexplored 2D semiconductor with a high hole mobility [J]. ACS Nano, 2014,
8(	4): 4033-4041.
[9]	Cai Y Q, Ke Q Q, Zhang G, et al. Energetics, charge transfer, and magnetism of small molecules physisorbed on phosphorene
[J]	Journal of Physical Chemistry C, 2015, 119: 3102-3110.
[10]	Hu T, Hong J S. First-principles study of metal adatom adsorption on black phosphorene [J]. Journal of Physical Chemistry C,
20	15, 119: 8199-8207.
[11]	Jing Y, Tang Q, He P, et al. Small molecules make big differences: Molecular doping effects on electronic and optical properties
	of phosphorene [J]. Nanotechnology, 2015, 26: 095201.
[12]	He Y Y, Xia F F, Shao Z B, et al. Surface charge transfer doping of monolayer phosphorene via molecular adsorption [J].
	Journal of Physical Chemistry Letters, 2015, 6: 4701-4710.
[13]	Srivastava P, Hembram K P S S, Mizuseki H, et al. Tuning the electronic and magnetic properties of phosphorene by vacancies
	and adatoms [J]. Journal of Physical Chemistry C, 2015, 119: 6530-6538.
[14]	Huang W J. Electronic Structures and Transport Properties of Doped Phosphorene [D]. Chengdu: University of Electronic
	Science and Technology, 2016.
	黄文俊. 掺杂单层磷烯的电子结构及运输特性研究[D]. 成都: 电子科技大学, 2016.
[15]	Khan I, Hong J S. Manipulation of magnetic state in phosphorene layer by nonmagnetic impurity doping [J]. New Journal of
	Physics, 17: 023056.
[16]	Seixas L, Carvalho A, Castro Neto A H. Atomically thin dilute magnetism in Co-doped phosphorene [J]. Physical Review B,
20	15, 91: 155138.
[17]	Xu L, Tang C Q, Qian J. The first-principles study of absorption spectrum of C-doped anatase TiO2 [J]. Acta Physica Sinica,
20	10, 59(4): 2721-2727.
	徐凌, 唐超群, 钱俊. C掺杂锐钛矿相TiO2 吸收光谱的第一性原理研究[J]. 物理学报, 2010, 59(4): 2721-2727.
[18]	Zhang C H, Yan W J, Zhou S Y, et al. The study of electronic structure and optical properties for C-doped -FeSi2 [J]. Journal
	of Atomic and Molecular Physics, 2013, 30(4): 683-688.
	张春红, 闫万珺, 周士芸, 等. C 掺杂-FeSi2 的电子结构和光学特性研究[J]. 原子与分子物理学报, 2013, 30(4): 683-688.
[19]	Guan L, Li Q, Zhao Q X, et al. First-principles study of the optical properties of ZnO doped with Al, Ni [J]. Acta Physica
	Sinica, 2009, 58(8): 5624-5631.
	关丽, 李强, 赵庆勋, 等. Al 和Ni 共掺ZnO 光学性质的第一性原理研究[J]. 物理学报, 2009, 58(8): 5624-5631.
[20]	Yao Q Y, Xie Q, Zhou L Y, et al. First-principles calculations of the photoelectric properties of Al doped Mg2Ge [J]. Journal
	of Atomic and Molecular Physics, 2020, 37(4): 618-624.
	姚秋原, 谢泉, 周卢玉, 等. Al 掺杂Mg2Ge 光电性质的第一性原理计算[J]. 原子与分子物理学报, 2020, 37(4): 618-624.
[21]	Hu L T, Ji L F, Sun Z Y, et al. First-principles study on Al doped 4H-SiC [J]. Sciential Sinica (Physica, Mechanica &
	Astronomica), 2020, 50(3): 108-114.
	胡莉婷, 季凌飞, 孙正阳, 等. Al 掺杂4H-SiC 第一性原理计算及二次离子质谱分析[J]. 中国科学: 物理学力学天文学,
20	20, 50(3): 108-114.
[22]	Tang W H, Fang H, Li F, et al. Theoretical study on electronic structure and optical properties of Al doped TiO2 crystalline
	materials [J]. Chinese Journal of Quantum Electronics, 2019, 36(1): 116-122.
	唐文翰, 房慧, 李凡, 等. Al 掺杂TiO2 基晶体材料电子结构及光学性质的理论研究[J]. 量子电子学报, 2019, 36(1):
11	6-122.
[23]	Takao Y, Morita A. Electronic structure of black phosphorus: Tight binding approach [J]. Journal of the Physical Society of
	Japan, 1981, 105: 93-98.
[24]	Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism [J]. Physical Review B, 1990, 41(11):
78	92-7895.
[25]	Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple [J]. Physical Review Letters, 1996,
77	(18): 3865-3868.
[26]	Monkhorst H J, Pack J D. Special points for Brillouin-zone integrations [J]. Physical Review B, 1976, 13(12): 5188-5192.
[27]	Xiao B, Feng J, Zhou C T, et al. First principles study on the electronic structures and stability of Cr7C3 type multi-component
	carbides [J]. Chemical Physics Letters, 2008, 459(1-6): 129-132.
[28]	Takao Y, Morita A. Electronic structure of black phosphorus: Tight binding approach [J]. Journal of the Physical Society of
	Japan, 1981, 105: 93-98.
[29]	Sun M L, Tang W C, Ren Q Q, et al. A first-principles study of light non-metallic atom substituted blue phosphorene [J].
	Applied Surface Science, 2015, 356: 110-114.
[30]	Zheng H L, Zhang J M, Yang B S, et al. A first-principles study on the magnetic properties of nonmetal atom doped phosphorene
	monolayers [J]. Physical Chemistry Chemical Physics, 2015, 17: 16341-16350.
[31]	Yu W Y. The Structures and Properties Study of Two-Dimensional Materials Based on Group VA Elements [D]. Henan:
	Zhengzhou University, 2017.
	余伟阳. 基于第VA 族元素形成的二维材料的结构和性能研究[D]. 河南: 郑州大学, 2017.
[32]	Seifert G, Hernandez E. Theoretical prediction of phosphorus nanotubes [J]. Chemical Physics Letters, 2000, 318: 355-360.