Predicting BN analogue of 8-16-4 graphyne: \textit{In silico} insights into its structural, electronic, optical, and thermal transport properties

TL;DR

This study introduces SBNyne, a BN analogue of 8-16-4 graphyne, revealing its structural stability, wide bandgap, optical properties, and low thermal conductivity through first-principles and MD simulations.

Contribution

First computational prediction and analysis of SBNyne's properties, expanding the understanding of BN-based 2D materials for technological applications.

Findings

SBNyne is thermally stable up to 1000 K.

It has a wide indirect bandgap of 4.58 eV (HSE06).

SBNyne exhibits low thermal conductivity.

Abstract

The boron nitride (BN) analogue of 8-16-4 graphyne, termed SBNyne, is proposed for the first time. Its physical properties were explored using first-principles calculations and classical molecular dynamics (MD) simulations. Thermal stability assessments reveal that SBNyne maintains structural integrity up to 1000 K. We found that SBNyne exhibits a wide indirect bandgap of 4.58 eV using HSE06 and 3.20 eV using PBE. It displays strong optical absorption in the ultraviolet region while remaining transparent in the infrared and visible regions. Additionally, SBNyne exhibits significantly lower thermal conductivity compared to h-BN. Phonon spectrum analysis indicates that out-of-plane phonons predominantly contribute to the vibrational density of states only at very low frequencies, explaining its low thermal conductivity. These findings expand the knowledge of BN-based 2D materials and open new avenues for their design and advanced technological applications.