First-principles analysis on the electronic structure, magnetic and optical properties of Fe-incorporated boron nitride zigzag nanotubes

The influence of incorporating iron on the electronic structure, magnetic and optical properties of zigzag (10,0) boron nitride nanotubes (BNNTs) was investigated using first-principles calculations. The structures were incorporated with Fe according to B1[Formula: see text]Fe xN at various (x) contents (0.10, 0.20 and 0.30). Our calculations exhibited that adding additional Fe atoms reduced the energy gap of the structure. Incorporating more iron atoms creates additional sharp peaks within Fermi levels that come from the contribution of Fe-3d states. Doping with (Fe) also introduced magnetic moments in the BNNT structure. The optical parameters of the Fe-incorporated boron nitride nanotube are calculated. The real part of the dielectric function of pristine BNNT started to increase up to the middle of the UV region and then rapidly decreased between the wavelength range of 310–390 nm. Also, the pure boron nitride nanotube has no absorption in the visible light range and only detects UV radiation. The optical calculations showed that incorporating Fe shifted the absorption peaks of BNNTs into risky UV radiations, which helps researchers develop a vision for controlling and developing advanced materials for various electronic applications.