Attosecond Electron Delocalization Dynamics in Thin Films Thiophene-Based Semiconductor Polymers: A Core Hole Clock Approach from Sulfur L1L2,3M1,2,3 Coster-Kronig Autoionization Spectra

Página do item simplificado
dc.contributor.authorGarcia-Basabe Y.
dc.contributor.authorCardoso M.S.
dc.contributor.authorVicentin F.C.
dc.contributor.authorSteinberg D.
dc.contributor.authorSossmeier K.D.
dc.contributor.authorRocha T.C.R.
dc.contributor.authorLarrude D.G.
dc.date.accessioned2024-05-01T06:11:40Z
dc.date.available2024-05-01T06:11:40Z
dc.date.issued2024
dc.description.abstract© 2024 American Chemical Society.Understanding how charge transfers occur in thiophene-based semiconductor polymers is crucial for the development of more efficient devices based on this molecular system. In this study, we investigate attosecond charge transfer dynamics by monitoring the sulfur L1L2,3M1,2,3 Coster-Kronig autoionization channels in two thin films of thiophene-based 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) using the core-hole clock approach. These thin films were obtained through a vacuum thermal evaporation procedure. We investigate the impact of polymer configurations on electron delocalization dynamics and observe distinct charge transfer behavior in these two polymers, which can be attributed to differences in their structural configurations. In the case of the P3HT thin film, we identify a through-bond tunneling mechanism along the polymer chain backbone on the attosecond time scale. The tunneling probability for P3HT is primarily influenced by the shape of the tunneling barrier. Conversely, the nonplanar structure of the PFO-DBT copolymer results in increased charge transfer times, partially hindering charge transfer along the polymeric chain backbone. The charge transfer mechanism in the PFO-DBT thin film is primarily influenced by the density of available states. This study provides valuable insights for optimizing the design and performance of thiophene-based polymer devices.
dc.description.firstpage6384
dc.description.issuenumber15
dc.description.lastpage6391
dc.description.volume128
dc.identifier.doi10.1021/acs.jpcc.3c08353
dc.identifier.issnNone
dc.identifier.urihttps://dspace.mackenzie.br/handle/10899/38570
dc.relation.ispartofJournal of Physical Chemistry C
dc.rightsAcesso Restrito
dc.titleAttosecond Electron Delocalization Dynamics in Thin Films Thiophene-Based Semiconductor Polymers: A Core Hole Clock Approach from Sulfur L1L2,3M1,2,3 Coster-Kronig Autoionization Spectra
dc.typeArtigo
local.scopus.citations1
local.scopus.eid2-s2.0-85189955361
local.scopus.subjectAttoseconds
local.scopus.subjectAutoionization
local.scopus.subjectCharge-transfer dynamics
local.scopus.subjectCore-hole clock
local.scopus.subjectElectron delocalization
local.scopus.subjectMolecular systems
local.scopus.subjectPoly (3-hexylthiophene)
local.scopus.subjectSemiconductor polymers
local.scopus.subjectSpectra's
local.scopus.subjectThin-films
local.scopus.updated2025-04-01
local.scopus.urlhttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85189955361&origin=inward
Arquivos
Coleções
Artigos de periódico