Tuning the electronic and optical properties of two-dimensional diboron-porphyrin by strain engineering: A density functional theory investigation

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dc.contributor.authorFelix I.M.
dc.contributor.authorAndrade F.M.
dc.contributor.authorWoellner C.F.
dc.contributor.authorGalvao D.S.
dc.contributor.authorTromer R.M.
dc.date.accessioned2024-10-01T06:10:05Z
dc.date.available2024-10-01T06:10:05Z
dc.date.issued2024
dc.description.abstract© 2024 Elsevier B.V.We used DFT simulations to study the electronic and optical properties of a 2D crystal called 2D Diboron-Porphyrin (2DDP). Our results show that strain can tune 2DDP's electronic properties from semiconducting to metallic, depending on strain direction. The unstrained system has a 0.6 eV band gap, which increases with strain perpendicular to the B[sbnd]B bond, while parallel strain induces metallic behavior. Additionally, 2DDP's optical activity spans from infrared to ultraviolet and can be strain-tuned, highlighting its potential for electro-opto-mechanical applications.
dc.description.volume856
dc.identifier.doi10.1016/j.cplett.2024.141604
dc.identifier.issnNone
dc.identifier.urihttps://dspace.mackenzie.br/handle/10899/39461
dc.relation.ispartofChemical Physics Letters
dc.rightsAcesso Restrito
dc.subject.otherlanguage2D porphyrazine
dc.subject.otherlanguageCrystalline structure
dc.subject.otherlanguageDFT
dc.subject.otherlanguageMicroporous material
dc.subject.otherlanguagePorphyrin-based crystals
dc.titleTuning the electronic and optical properties of two-dimensional diboron-porphyrin by strain engineering: A density functional theory investigation
dc.typeArtigo
local.scopus.citations1
local.scopus.eid2-s2.0-85203411931
local.scopus.subject2-D crystals
local.scopus.subject2d porphyrazine
local.scopus.subjectCrystalline structure
local.scopus.subjectDensity-functional-theory
local.scopus.subjectDFT
local.scopus.subjectElectronic and optical properties
local.scopus.subjectMicroporous
local.scopus.subjectPorphyrin-based crystal
local.scopus.subjectStrain engineering
local.scopus.subjectTwo-dimensional
local.scopus.updated2025-04-01
local.scopus.urlhttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85203411931&origin=inward
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