Interlayer band alignment and electronic coupling effects at thiophene-based polymers/ReS2 van der Waals heterojunction

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dc.contributor.authorGarcia-Basabe Y.
dc.contributor.authorArce-Molina J.
dc.contributor.authorda Silva Lima B.
dc.contributor.authorRodrigues D.
dc.contributor.authorVicentin F.C.
dc.contributor.authorSteinberg D.
dc.contributor.authorThoroh de Souza E.A.
dc.contributor.authorRocha A.R.
dc.contributor.authorLarrude D.G.
dc.date.accessioned2025-05-01T06:24:12Z
dc.date.available2025-05-01T06:24:12Z
dc.date.issued2025
dc.description.abstract© 2025 Elsevier B.V.In this study, we investigate two vdW heterojunctions, P3HT/ReS2 and PFO-DBT/ReS2, obtained by vertically stacking the thiophene-based semiconductor polymers poly(3-hexylthiophene-2,5-diyl) (P3HT) and Poly[2,7-(9,9-dioctylfluorene)- alt −4,7-bis(thiophen-2-yl) benzo-2,1,3-thiadiazole (PFO-DBT) with mechanically exfoliated ReS2. X-ray photoelectron spectroscopy (XPS) revealed that P3HT/ReS2 heterojunction, exhibits a type-I band alignment, with a valence band offset (VBO) of 0.32 eV and a conduction band offset (CBO) of 0.26 eV, positioning the conduction band minimum and valence band maximum within ReS2. In contrast, the PFO-DBT/ReS2 heterojunction exhibited a type-II band alignment, with the conduction band minimum in ReS2 and the valence band maximum in PFO-DBT, showing a VBO of −0.2 eV and a CBO of 0.59 eV. The distinct electronic coupling mechanisms in each heterojunction are attributed to the molecular-surface absorption geometry: a plane-on molecular orientation of P3HT polymer on the ReS2 surface induces interlayer electronic coupling through the electron rich π-system, whereas PFO-DBT exhibits lower molecular ordering on ReS2. The type-I and type-II band alignments observed in the P3HT/ReS2 and PFO-DBT/ReS2 heterojunctions, are consistent with the photoluminescence spectroscopy results. These findings suggest PFO-DBT/ReS2 is suitable for photovoltaic devices, while P3HT/ReS2 holds potential for LEDs.
dc.description.volume700
dc.identifier.doi10.1016/j.apsusc.2025.163265
dc.identifier.issnNone
dc.identifier.urihttps://dspace.mackenzie.br/handle/10899/40608
dc.relation.ispartofApplied Surface Science
dc.rightsAcesso Restrito
dc.subject.otherlanguageBand alignment
dc.subject.otherlanguageElectronic coupling
dc.subject.otherlanguageOrganic/inorganic van der Waals heterojunction
dc.subject.otherlanguageReS2
dc.subject.otherlanguageThiophene-based polymers
dc.titleInterlayer band alignment and electronic coupling effects at thiophene-based polymers/ReS2 van der Waals heterojunction
dc.typeArtigo
local.scopus.citations0
local.scopus.eid2-s2.0-105002586283
local.scopus.subjectBand alignments
local.scopus.subjectConduction band offset
local.scopus.subjectConduction-band minimum
local.scopus.subjectElectronic coupling
local.scopus.subjectOrganic/inorganic
local.scopus.subjectOrganic/inorganic van der waal heterojunction
local.scopus.subjectPoly (3-hexylthiophene)
local.scopus.subjectThiophene-based polymer
local.scopus.subjectValence-band offset
local.scopus.subjectVan der Waal
local.scopus.updated2025-06-01
local.scopus.urlhttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=105002586283&origin=inward
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