  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.
