The Al-doped BN nanotubes: A DFT study

We have investigated the properties of the electronic structure of the aluminum doped (Al-doped) boron nitride nanotubes (BNNTs) by density functional theory (DFT) calculations. The structures are allowed to relax by performing all atomic optimization. Afterwards, the chemical shielding (CS) tensors are calculated for B-11, N-15, and Al-27 nuclei in the Al-doped forms and also pristine models of the (4,4) armchair and (6,0) zigzag BNNTs. The results indicated that the doping of B atom by Al atom, the properties of the electronic structure were less influenced regarding to the pristine model than the case of doping of N atom by Al atom. Furthermore, doping of N atom by Al atom yields the equivalent calculated values of the band gaps for the Al-doped forms of the armchair and zigzag models of BNNTs.