Structural, Electronic, and Magnetic Properties of 3d Transition Metal–Doped BP Nanotubes by First Principle Calculations

The structural, electronic, and magnetic properties of 3d transition metal (TM) (TM = V, Cr, Mn, Fe, Co, Ni, and Cu)–doped boron phosphide nanotubes (BPNTs) in armchair (5, 5) form were performed using first principle calculations. The 3d TMs were replaced by B atomic position. It was found that there is a distortion around 3d TM impurities, with respect to the pristine BPNTs. All the doped structures, except Cu-doped BPNT, showed the magnetic behavior. Fe-, Co-, and Ni-doped are ferromagnetic metal whereas Cu-doped is nonmagnetic gapless. Moreover, the Cr- and Mn-doped behaved as magnetic semiconductors whereas Mn-doped BPNT has maximum magnetic moment. Furthermore, doping V in BPNT lead to the magnetic gapless or zero-gap semi-metal. The obtained property is useful for industrial applications, especially in spintronic devices.