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

Garcia-Basabe Y.; Cardoso M.S.; Vicentin F.C.; Steinberg D.; Sossmeier K.D.; Rocha T.C.R.; Larrude D.G.

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

Tipo

Artigo

Data de publicação

2024

Periódico

Journal of Physical Chemistry C

Citações (Scopus)

1

Autores

Garcia-Basabe Y.
Cardoso M.S.
Vicentin F.C.
Steinberg D.
Sossmeier K.D.
Rocha T.C.R.
Larrude D.G.

Resumo

© 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.

Assuntos Scopus

Attoseconds , Autoionization , Charge-transfer dynamics , Core-hole clock , Electron delocalization , Molecular systems , Poly (3-hexylthiophene) , Semiconductor polymers , Spectra's , Thin-films