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

被引：0
作者：
F. Tizroespeli
Sara Sadat Parhizgar
J. Beheshtian
A. Boochani
机构：
[1] Islamic Azad University,Nano Lab., Department of Physics, Faculty of Sciences, Science and Research Branch
[2] Shahid Rajaee Teacher Training University,Department of Chemistry
[3] Islamic Azad University,Department of Physics, Kermanshah Branch
来源：
Indian Journal of Physics | 2021年 / 95卷
关键词：
Boron nitride monolayer; Density functional theory; Electronic properties; Optical properties; Magnetic properties; 31.15.E-; 61.72.Vv; 75.50.Pp; 78.20.Ci; 78.55.Cr;
D O I：
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中图分类号：
学科分类号：
摘要：
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 (FeB), N (FeN) or two Fe atoms with B and N (FeBN) sites] for both perpendicular (E||c) and parallel (E||a) electromagnetic wave polarization. Results inferred to the metallic behavior of FeN/BN and half-metallic behavior of FeB/BN and FeBN/BN. Moreover, net magnetic moments were estimated at 3.54, 4 and 2 µB per cell for FeB/BN, FeN/BN and FeBN/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. FeN/BN monolayer is also a good infrared reflector and can be used as an infrared mirror.
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页码：823 / 831
页数：8
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