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

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dc.contributor.authorFelix I.M.
dc.contributor.authorPontes J.M.
dc.contributor.authorGomes D.S.
dc.contributor.authorGuerra T.B.G.
dc.contributor.authorAzevedo S.
dc.contributor.authorMachado L.D.
dc.contributor.authorGomes L.C.
dc.contributor.authorTromer R.M.
dc.date.accessioned2025-04-01T06:18:43Z
dc.date.available2025-04-01T06:18:43Z
dc.date.issued2025
dc.description.abstract© 2024 Elsevier B.V.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.
dc.description.volume167
dc.identifier.doi10.1016/j.physe.2024.116163
dc.identifier.issnNone
dc.identifier.urihttps://dspace.mackenzie.br/handle/10899/40352
dc.relation.ispartofPhysica E: Low-Dimensional Systems and Nanostructures
dc.rightsAcesso Restrito
dc.subject.otherlanguage2D nanomaterials
dc.subject.otherlanguageAb initio calculations
dc.subject.otherlanguageBoron nitride
dc.subject.otherlanguageDFT
dc.subject.otherlanguageMolecular dynamics
dc.titlePredicting BN analogue of 8-16-4 graphyne: In silico insights into its structural, electronic, optical, and thermal transport properties
dc.typeArtigo
local.scopus.citations0
local.scopus.eid2-s2.0-85210766115
local.scopus.subjectAb initio calculations
local.scopus.subjectDFT
local.scopus.subjectElectronic transport properties
local.scopus.subjectGraphyne
local.scopus.subjectIn-silico
local.scopus.subjectLow thermal conductivity
local.scopus.subjectOptical transport properties
local.scopus.subjectThermal transport properties
local.scopus.subjectTwo-dimensional
local.scopus.subjectTwo-dimensional nanomaterial
local.scopus.updated2025-04-01
local.scopus.urlhttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85210766115&origin=inward
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