New bipolar and half-semiconductor materials formed by (6, 0) boron nitride nanotube decorated with different concentrations of rhodium atom

This article uses spin-polarized density functional theory to investigate the structural, electronic, and magnetic properties of (6,0) boron nitride nanotube decorated with three different concentrations (4, 2, and 1%) of rhodium (Rh) atom. The results of our first-principle calculations include the stable geometrical configuration, the corresponding geometrical parameters, and the adsorption and diffusion energy related to each configuration. We calculate the spin-distinct electronic band structure, as well as the densities of states from which we conclude that the structure containing 4% of Rh atom is a bipolar magnetic semiconductor with a spin-up (down) gap equal to 1.42 (1.36) eV and a spin-flip gap of 1.25 eV, while the structures containing 2% and 1% of Rh act as a half-semiconductor material with a spin-up (down) gap equal to 1.88 (1.57) eV. Our calculations show that the work function for the pristine nanotube is equal to 5.69 eV while after rhodium atom adsorption decreases to 3.72, 4.18, and 4.22 eV for 4, 2, and 1% concentrations, respectively. The results of this paper show that boron nitride nanotube decorated with different concentrations of rhodium can be a candidate material with adjustable magnetic properties for application in spintronic devices. Graphical abstract