Electronic structures of organic molecule encapsulated BN nanotubes under transverse electric field

TL;DR

This study uses first-principles calculations to explore how a transverse electric field affects the electronic and optical properties of organic molecule-doped boron nitride nanotubes, revealing reduced energy gaps and enhanced charge transfer.

Contribution

It provides new insights into the effects of electric fields on doped BN nanotubes, highlighting modifications in electronic structure and optical properties due to organic molecule doping.

Findings

Electric field reduces BNNT energy gap.

Charge transfer between BNNT and molecules is enhanced.

Optical absorption edge is red-shifted under electric field.

Abstract

The electronic structures of boron nitride nanotubes (BNNTs) doped by different organic molecules under a transverse electric field were investigated via first-principles calculations. The external field reduces the energy gap of BNNT, thus makes the molecular bands closer to the BNNT band edges and enhances the charge transfers between BNNT and molecules. The effects of the electric field direction on the band structure are negligible. The electric field shielding effect of BNNT to the inside organic molecules is discussed. Organic molecule doping strongly modifies the optical property of BNNT, and the absorption edge is red-shifted under static transverse electric field.