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

Hao Yang, Xinyu Cao, Zhenghui Fang, Zhengwei Chen, Feifei Yin () and Xiao Zhang ()
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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

The European Physical Journal B: Condensed Matter and Complex Systems, 2023, vol. 96, issue 1, 1-11

Abstract: 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

Date: 2023
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DOI: 10.1140/epjb/s10051-022-00467-x

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