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

摘要

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 external electric field was studied. In order to rationalize energy changes, the relationship between the relative energy with the average electron delocalization of nitrogen and boron atoms with a variation of the external electric field is studied.