Electronic structures of defective BN nanotubes under transverse electric fields

TL;DR

This study explores how transverse electric fields influence the electronic structures of defective boron nitride nanotubes, revealing potential for defect identification and electronic property tuning.

Contribution

It provides a detailed analysis of defect-specific electronic responses in BNNTs under electric fields using density-functional theory, highlighting new applications.

Findings

Electric fields reduce band gaps in defective BNNTs.

Defect energy levels shift with electric field direction.

Electric fields can help identify defect locations.

Abstract

We investigate the electronic structures of some defective boron nitride nanotubes (BNNTs) under transverse electric fields within density-functional theory. (16,0) BNNTs with antisite, carbon substitution, single vacancy, and Stone-Wales 5775 defects are studied. Under transverse electric fields, the band gaps of the defective BNNTs are reduced, similar to the pristine ones. The energy levels of the defect states vary with the transverse electric field directions, due to the different electrostatic potential shift at the defect sites induced by the electric fields. Therefore, besides electronic structure and optical property engineering, the transverse electric field can be used to identify the defect positions in BNNTs.