Related Experiment Video
Updated: Jun 21, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Understanding effects of molecular adsorption at a single-wall boron nitride nanotube interface from density
1Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson Air Force Base, OH 45433, USA. Brahim.Akdim@wpafb.af.mil
Abstract:
In this paper, we explored computationally the feasibility of modulating the bandgap in a single-wall BN nanotube (BNNT) upon noncovalent adsorption of organic molecules, combined with the application of a transverse electric field. Effects of analytes' physisorption on the surface of BNNTs regarding structural and electronic properties were delineated. Relatively large binding energies were calculated, however, with minimal perturbation of the structural framework. Electronic structure calculations indicated that the bandgap of BNNTs can be modified by weak adsorption due to the presence of adsorbate states in the gap of the host system. Furthermore, we have shown that the application of a transverse electric field can tune the bandgap by shifting adsorbate states, consistent with calculated current-voltage characteristics.
Related Concept Videos
Adsorption Isotherms II
Adsorption of Gases on Solids
Adsorption Isotherms I
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

