中国物理B ›› 2021, Vol. 30 ›› Issue (9): 97301-097301.doi: 10.1088/1674-1056/abe92d

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First-principles study of plasmons in doped graphene nanostructures

Xiao-Qin Shu(舒晓琴)1, Xin-Lu Cheng(程新路)2, Tong Liu(刘彤)3, and Hong Zhang(张红)2,†   

  1. 1 College of Mathematics and Physics, Leshan Normal College, Leshan 614000, China;
    2 College of Physics, Sichuan University, Chengdu 610065, China;
    3 School of Science, Xihua University, Chengdu 610065, China
  • 收稿日期:2020-12-10 修回日期:2021-01-28 接受日期:2021-02-24 出版日期:2021-08-19 发布日期:2021-08-24
  • 通讯作者: Hong Zhang E-mail:hongzhang@scu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 11974253), the National Key Research and Development Program of China (Grant No. 2017YFA0303600), and the Scientific Research Project of Leshan Normal University, China (Grant Nos. XJR17007, LZDP012, and DGZZ202009).

First-principles study of plasmons in doped graphene nanostructures

Xiao-Qin Shu(舒晓琴)1, Xin-Lu Cheng(程新路)2, Tong Liu(刘彤)3, and Hong Zhang(张红)2,†   

  1. 1 College of Mathematics and Physics, Leshan Normal College, Leshan 614000, China;
    2 College of Physics, Sichuan University, Chengdu 610065, China;
    3 School of Science, Xihua University, Chengdu 610065, China
  • Received:2020-12-10 Revised:2021-01-28 Accepted:2021-02-24 Online:2021-08-19 Published:2021-08-24
  • Contact: Hong Zhang E-mail:hongzhang@scu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 11974253), the National Key Research and Development Program of China (Grant No. 2017YFA0303600), and the Scientific Research Project of Leshan Normal University, China (Grant Nos. XJR17007, LZDP012, and DGZZ202009).

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摘要： The operating frequencies of surface plasmons in pristine graphene lie in the terahertz and infrared spectral range, which limits their utilization. Here, the high-frequency plasmons in doped graphene nanostructures are studied by the time-dependent density functional theory. The doping atoms include boron, nitrogen, aluminum, silicon, phosphorus, and sulfur atoms. The influences of the position and concentration of nitrogen dopants on the collective stimulation are investigated, and the effects of different types of doping atoms on the plasmonic stimulation are discussed. For different positions of nitrogen dopants, it is found that a higher degree of symmetry destruction is correlated with weaker optical absorption. In contrast, a higher concentration of nitrogen dopants is not correlated with a stronger absorption. Regarding different doping atoms, atoms similar to carbon atom in size, such as boron atom and nitrogen atom, result in less spectral attenuation. In systems with other doping atoms, the absorption is significantly weakened compared with the absorption of the pristine graphene nanostructure. Plasmon energy resonance dots of doped graphene lie in the visible and ultraviolet spectral range. The doped graphene nanostructure presents a promising material for nanoscaled plasmonic devices with effective absorption in the visible and ultraviolet range.

关键词: doped graphene, absorption spectroscopy, time-dependent density functional theory

Abstract: The operating frequencies of surface plasmons in pristine graphene lie in the terahertz and infrared spectral range, which limits their utilization. Here, the high-frequency plasmons in doped graphene nanostructures are studied by the time-dependent density functional theory. The doping atoms include boron, nitrogen, aluminum, silicon, phosphorus, and sulfur atoms. The influences of the position and concentration of nitrogen dopants on the collective stimulation are investigated, and the effects of different types of doping atoms on the plasmonic stimulation are discussed. For different positions of nitrogen dopants, it is found that a higher degree of symmetry destruction is correlated with weaker optical absorption. In contrast, a higher concentration of nitrogen dopants is not correlated with a stronger absorption. Regarding different doping atoms, atoms similar to carbon atom in size, such as boron atom and nitrogen atom, result in less spectral attenuation. In systems with other doping atoms, the absorption is significantly weakened compared with the absorption of the pristine graphene nanostructure. Plasmon energy resonance dots of doped graphene lie in the visible and ultraviolet spectral range. The doped graphene nanostructure presents a promising material for nanoscaled plasmonic devices with effective absorption in the visible and ultraviolet range.

Key words: doped graphene, absorption spectroscopy, time-dependent density functional theory

中图分类号:  (Graphene films)

  • 68.65.Pq
71.35.Cc (Intrinsic properties of excitons; optical absorption spectra) 31.15.ee (Time-dependent density functional theory)