Influence of the electric field on BN conical structures

摘要

We apply first-principles calculations to investigate the effect of the electric field on boron nitride conical structures. The studies involve nallocones with different disclination angles. We applied fields of 0.3 V/angstrom and 0.6 V/angstrom parallel to the cone axis. It is shown that a small field does not affect the stability of such structures; however, for a larger field, a decrease of 0.1 eV/atom for all structures is observed. We also find modification in the energy gap due to the intensity of the electric field. The bandgap decreased proportionally to the intensity of the electric field, indicating that these results have consequences in the field emission properties of these structures. (c) 2006 Wiley Periodicals, Inc. Int J Quantum Chem 106: 1907-1911, 2006.