Interfacial electronic coupling and band alignment of P3HT and exfoliated black phosphorous van der Waals heterojunctions

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dc.contributor.authorGarcia-Basabe Y.
dc.contributor.authorGordo V.O.
dc.contributor.authorDaminelli L.M.
dc.contributor.authorMendoza C.D.
dc.contributor.authorVicentin F.C.
dc.contributor.authorMatusalem F.
dc.contributor.authorRocha A.R.
dc.contributor.authorde Matos C.J.S.
dc.contributor.authorLarrude D.G.
dc.date.accessioned2024-03-12T19:21:13Z
dc.date.available2024-03-12T19:21:13Z
dc.date.issued2021
dc.description.abstract© 2020 Elsevier B.V.The band alignment and the interfacial electronic coupling of van der Waals heterojunctions formed by the Poly[3-hexylthiophene-2,5-diyl] (P3HT) semiconductor polymer and the mechanically exfoliated black phosphorous (BP) multilayers were investigated using different spectroscopies techniques. The energy band alignment was assessed using Ultraviolet (UPS) and X-ray (XPS) photoelectron spectroscopies. The result of this analysis shows that the P3HT-BP interface presents a type I band alignment with conduction band minimum and the valence band maximum located in the BP layer. A valence band offset of 0.45 eV and a conduction band offset of 1.25 eV parameters were found. Near-Edge X-ray Absorption Fine Structure (NEXAFS) and resonant Auger (RAS) synchrotron-based spectroscopies were used to investigate the interfacial electronic coupling between BP and P3HT. Interfacial charge transfer times obtained from core hole clock approach and using the S1s core–hole lifetime as a reference time were used as quantitative parameters to measure the degree of electronic coupling. We found that the π*(S[dbnd]C) electronic state is the faster electron delocalization pathway from the P3HT to the BP conduction band and therefore there is a strong electronic coupling between these states. This result was supported from density functional theoretical calculations.
dc.description.volume541
dc.identifier.doi10.1016/j.apsusc.2020.148455
dc.identifier.issn0169-4332
dc.identifier.urihttps://dspace.mackenzie.br/handle/10899/34699
dc.relation.ispartofApplied Surface Science
dc.rightsAcesso Restrito
dc.subject.otherlanguageBand alignment
dc.subject.otherlanguageDensity Functional Theory
dc.subject.otherlanguageInterfacial electronic coupling
dc.subject.otherlanguageOrganic/inorganic van der Waals heterojunction
dc.subject.otherlanguagePhosphorene
dc.titleInterfacial electronic coupling and band alignment of P3HT and exfoliated black phosphorous van der Waals heterojunctions
dc.typeArtigo
local.scopus.citations6
local.scopus.eid2-s2.0-85097068314
local.scopus.subjectConduction band offset
local.scopus.subjectConduction-band minimum
local.scopus.subjectElectron delocalization
local.scopus.subjectInterfacial charge transfer
local.scopus.subjectNear edge x ray absorption fine structure
local.scopus.subjectQuantitative parameters
local.scopus.subjectTheoretical calculations
local.scopus.subjectType i band alignments
local.scopus.updated2024-12-01
local.scopus.urlhttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85097068314&origin=inward
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