First-principles study on substituted doping of BN nanotubes by transition metals V, Cr and Mn

► The B site V-doped (4,4) BNNT system is half-metal while the BN1 site TM-doped (4,4) BNNT systems are metallicity. ► Overall charges transfer from the TM atoms to BNNT. ► The substitution of doping by TM enhances the chemical reactivity and significantly increases the conductivity of pure BNNT. ► The TM-doped BNNT systems have larger magnetic moment.