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

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. Phonon dispersion calculations and ab initio molecular dynamics simulations revealed that this system is dynamically stable at room temperature. 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 two-dimensional (2D) BN materials and open new avenues for their design and advanced technological applications.