Possible charge ordered states in BN and BCN nanotubes, and nanoribbons

TL;DR

This study investigates charge and spin ordered states in BN and BCN nanoribbons using an extended Hubbard model, revealing dominant charge polarization and potential nano-functionalities through capacitance analysis.

Contribution

It introduces a phase diagram for charge and spin states in BN/BCN nanoribbons considering Coulomb interactions and explores their electronic and capacitive properties.

Findings

Charge polarized state dominates due to strong site energies.

Capacitance inversely proportional to ribbon width.

Electronic structures resemble semiconductors.

Abstract

Electronic states in boron-nitride and boron-carbon-nitride nanoribbons with zigzag edges are studied using the extended Hubbard model with nearest neighbor Coulomb interactions. The charge and spin polarized states are considered, and the phase diagram between two states is obtained. Next, the electric capacitance is calculated in order to examine the nano-functionalities of the system. Due to the presence of the strong site energies, the charge polarized state overcomes the spin polarized states, giving the large difference of the phase diagram in comparison with that of graphite system. The electronic structures are always like of semiconductors. The capacitance calculated for the charge polarized state with the realistic values of the Coulomb interactions is inversely proportional to the ribbon width, owing to the presence of the charge excitation energy gap.