First-principle investigation of boron nitride nanobelt

TL;DR

This study introduces a new boron nitride nanobelt structure, demonstrating its stability and insulating properties through computational methods, and suggests potential applications in UV detection.

Contribution

The paper presents the first theoretical investigation of BN-nanobelt, revealing its stability and optical properties, and proposing its potential for experimental synthesis and technological use.

Findings

BN-nanobelt is structurally and thermally stable.

BN-nanobelt acts as an insulator and absorbs UV light.

Potential application as a UV detector.

Abstract

In this paper, we report a new boron nitride molecular structure called BN-nanobelt, an inorganic analog of (12) cyclophenacene synthesized in 2017. An extensive investigation using Density Functional Theory (DFT) and Quantum Molecular Dynamics (QMD) calculations showed that BN-nanobelt is a structurally and thermally stable molecule with all positive vibrational frequencies. BN-nanobelt behaves as an insulator, and it absorbs in the ultraviolet region, suggesting a potential application as a UV detector. All results presented in this paper indicate structural stability and the possibility of its synthesis. We hope that the proposed BN-nanobelt structure could stimulate further experimental investigations on its synthesis and bring potential novel technological applications.