Abstract
Abstract The density functional theory (DFT) has been used to study the surface interactions of pristine, Ni- and Pt-doped (4,4), (5,5), (7,7) and (8,8) boron nitride nanotubes (BNNTs) with ammonia (NH3) molecules. To verify the impact of external electric field (EF) on the surface interactions between the nanotubes and adsorbed NH3 molecules, in this work, the NH3/(4,4) BNNTs adsorbed complex system under an applied EF with strength of 3 × 10−2 a.u. and 4 × 10−2 a.u., along the z axis (perpendicular to the tube axis) has been investigated. It was shown that after doping of Ni and Pt atoms, the primary symmetry of BNNTs was decreased, enhancing the chemical activity of BNNTs towards NH3 molecules and subsequent resulting in dramatic changes of their electronic properties. Our overall results indicated that, in addition to the Ni and Pt doping, the applied external EF could enhance the sensitivity of BNNTs toward NH3 molecule, which can be considered as a new strategy of sensor fabrication.
Published Version
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