Modulating Band Gap and HOCO/LUCO Energy of Boron-Nitride Nanotubes under a Uniform External Electric Field

Abstract

In this study, spectroscopic properties of the single-walled boron-nitride nanotube (SWBNNT) –a semiconductor channel in molecular diodes and molecular transistors–have been investigated under field-free and various applied electric fields by first principle methods.Our analysis shows that increasing the electric field in boron-nitride nanotube (BNNT) decreases the Highest Occupied Crystal Orbital (HOCO) /Lowest Unoccupied Crystal Orbital (LUCO) gap (HLG) significantly and the nanotube can be a conductor. The observed results suggest that the BNNTs is a useful semiconductor channel as nano-molecular diodes and nano-molecular transistors. Apart from that, the relationship between isotropic chemical shielding as an observable spectroscopic property with atomic charge and magnetizability in the presence and absence of an<em> external electric field was studied. In order to rationalize energy changes, the relationship between</em><em> the relative energy with the average electron delocalization of nitrogen and boron atoms with a variation of the external electric field is studied.</em>