Electronic, magnetic and optical properties of Fe-doped nano-BN sheet: DFT study

The effects of doping Fe on optical, magnetic and electronic properties of the boron nitride (BN) sheet have been studied by optimizing the BN structure. Studying these properties gets valuable information about dielectric function, optical conductivity, absorption, energy loss function, and extinct...

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Bibliographic Details
Published in:Indian journal of physics 2021-05, Vol.95 (5), p.823-831
Main Authors: Tizroespeli, F., Parhizgar, Sara Sadat, Beheshtian, J., Boochani, A.
Format: Article
Language:English
Subjects:
Astrophysics and Astroparticles
Boron nitride
Electromagnetic radiation
Electronic properties
Energy dissipation
Magnetic moments
Magnetic properties
Optical properties
Original Paper
Physics
Physics and Astronomy
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Summary:The effects of doping Fe on optical, magnetic and electronic properties of the boron nitride (BN) sheet have been studied by optimizing the BN structure. Studying these properties gets valuable information about dielectric function, optical conductivity, absorption, energy loss function, and extinction index, along with reflectivity and refraction index of pure BN and in the presence of Fe impurity [substituting one Fe atom on B (Fe B ), N (Fe N ) or two Fe atoms with B and N (Fe BN ) sites] for both perpendicular ( E || c ) and parallel ( E || a ) electromagnetic wave polarization. Results inferred to the metallic behavior of Fe N /BN and half-metallic behavior of Fe B /BN and Fe BN /BN. Moreover, net magnetic moments were estimated at 3.54, 4 and 2 µ B per cell for Fe B /BN, Fe N /BN and Fe BN /BN, respectively. As can be seen, Fe/BN, due to its magnetic properties, can be considered as a good candidate to be applied in spintronic applications as a magnetic sensor. Fe N /BN monolayer is also a good infrared reflector and can be used as an infrared mirror.
ISSN:0973-1458
0974-9845
DOI:10.1007/s12648-020-01732-4