First principle electric field response of single-walled boron nitride nanotube: a case study of zigzag (4,0) model

Structural and electrical responses of the (4,0) zigzag model of single-walled boron nitride (BN) nanotube (NT) (with edges terminated by H atoms) have been investigated under the external electric fields (parallel and transverse) with strengths 0−2.0 × 10⁻² a.u. using DFT-B3LYP/6-31G* method. Calculated electric dipole moment shows a significant change in the presence of the parallel and perpendicular external electric fields which result in much stronger interactions at higher electric field strengths. Natural bond orbital (NBO) atomic charges analysis shows that the separation of the center of the positive and the center of the negative electric charges of (4,0) zigzag BNNT increase with increase the applied parallel and transverse electric field strengths. The applied fields change the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and decrease the HOMO–LUMO gap (HLG) values. The calculated electronic spatial extent (ESE) showed small changes of <0.63% and <1.53% over the entire range of the applied parallel and perpendicular electric field strengths, respectively. Results of this study indicate that the properties of BNNTs can be controlled by applying the proper external electric field. Electronic supplementary material  The online version of this article (doi:) contains supplementary material, which is available to authorized users.