Substitutional doping of BN nanotube by transition metal: A density functional theory simulation

Substitution of all 10 3d transition metal (TM) atoms in a [8, 0] zigzag single walled boron nitride nanotube (BNNT) has been investigated with density functional theory based methods. The TM atoms protrude to the exterior of the wall and may facilitate this site to react with an approaching molecular or atomic species. The substitution is site selective when the number of d electrons is less than five with major product of B-substituted BNNT. The substitution produces mixture of B- and N-substituted BNNT when the number of d electrons is larger than five. The doping of TM atoms induces certain impurity states within the band gap of the pristine BNNT, thereby reducing the band gap and affecting the conductivity of metal-doped BNNTs.