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Investigation of electronic, dielectric, and plasmonic properties of two-dimensional electride Ba4Al5

Author

Listed:
  • Hao Yang

    (Beijing University of Posts and Telecommunications)

  • Xinyu Cao

    (Beijing University of Posts and Telecommunications)

  • Zhenghui Fang

    (Beijing University of Posts and Telecommunications)

  • Zhengwei Chen

    (Beijing University of Posts and Telecommunications)

  • Feifei Yin

    (Beijing University of Posts and Telecommunications)

  • Xiao Zhang

    (Beijing University of Posts and Telecommunications)

Abstract

Ba4Al5 is an electride in which excess anion electrons are confined in the two-dimensional interlayer region. Here, we carry out a systematical study on the electronic, optical, and plasmonic properties of Ba4Al5 using the first-principles calculations. It is found that the metallic Ba4Al5 has a relatively low cleavage energy (~ 0.77 J/m2), suggesting a weak interlayer interaction and the easiness of exfoliation. Importantly, Ba4Al5 possesses a low work function on the (001) surface and exhibit excellent optical properties, such as high light absorption coefficient with weak optical anisotropy that becomes stronger when decreasing the thickness. It is further found that Ba4Al5 is also a suitable plasmonic material which can be used in the near-infrared frequency range. Graphical abstract

Suggested Citation

  • Hao Yang & Xinyu Cao & Zhenghui Fang & Zhengwei Chen & Feifei Yin & Xiao Zhang, 2023. "Investigation of electronic, dielectric, and plasmonic properties of two-dimensional electride Ba4Al5," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 96(1), pages 1-11, January.
  • Handle: RePEc:spr:eurphb:v:96:y:2023:i:1:d:10.1140_epjb_s10051-022-00467-x
    DOI: 10.1140/epjb/s10051-022-00467-x
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