Physicochemical properties of armchair non-stoichiometric boron nitride nanotubes: A density functional theory analysis

DFT−GGA calculations were carried out in order to analyze the structural and electronic properties of Boron Nitride nanotubes (BNNTs) for two cases: pristine and non-stoichiometric, this last rich in atoms of Nitrogen as Boron. After geometric optimization process, the doped BNNTs present an important reduction on values of HOMO-LUMO gap versus pristine case, as well as these systems have high polarity and low chemical reactivity. This effect in particular is enhanced for the nanotube with excess in Boron atoms moreover this indicates its potential application as drug delivery. An important structural feature was found for the above system due to they show very similar geometry with respect to B40 fullerene. The doped BNNTs possess low values of work function which fits to design devices for different applications.