Computational Analysis and First Principle Study of Electrical and Optical Properties of Fe Doped SWBNNT and its Application

The electrical and optical properties of One Dimension-Single Walled Boron Nitride Nanotube (1D-SWBNNT) doped with transition metal Iron are studied using the Quantum ATK. Highest direct bandgap obtained for S1 as 5.3167eV and S3 as 3.5328eV depicted the possibility of its use as a dielectric in the memory device. SWBNNT showed a consistent bandgap for varying lengths of the NT. Bandgap tunability and a moderate increase in the number of states in Density of States (DOS) plots can be achieved by the inclusion of transition metal dopants in pristine SWBNNT. In Projected-DOS (PDOS) plots we observed N and Fe atoms as the majority contributor of electronic states in the valence band and Fe atom as the main contributor in the conduction band. The inclusion of Fe dopant leads to an increase in the wavelength and optical gap. High optical conductivity for S2, S3, and S4 depicts its use as composites in photoconductive devices. The incorporation of Fe dopant led to a rise in susceptibility (χ) where S1 and S2-S4 showed a weak diamagnetic and strong paramagnetic property. BNNTs technologies are still growing, there is a need for further development bringing out its vast applications in the future.