Electronic structure and optical property of 3d transition metal doped (5,5) boron nitride nanotube

摘要

The electronic structure and magnetic and optical properties of a 3d transition metal M (M = V, Cr, Mn, Fe) doped (5,5) boron nitride (B_(19)MN_(20)) nanotube are investigated by using the first-principles projector augmented wave potential within density functional theory under the generalized gradient approximation. It is found that B19VN20 and B_(19)MnN_(20) systems are ideal candidates for spintronic applications, and the B_(19)CrN_(20) system seems to be a promising diluted magnetic semiconductor. The analyses of optical dielectric functions show that B_(19)CrN_(20) exhibits a new main peak at about 0.3 eV, and thus may be utilized in fields that are associated with infrared technology, such as infrared detectors, infrared masers, and so on.