English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The optoelectronic properties of amorphous conjugated polymers are sensitive to the details of the conformational disorder, and spectroscopy provides the means for structural characterization of the fragments of the chain that interact with light-"chromophores". A faithful interpretation of spectroscopic conformational signatures, however, presents a theoretical challenge. Here we investigate the relationship between the ground-state optical gaps, the properties of the excited states, and the structural features of chromophores of a single molecule poly(3-hexyl)-thiophene (P3HT) using quantum-classical atomistic simulations. Our results demonstrate that chromophoric disorder arises through the interplay between excited-state delocalization and electron-hole polarization, controlled by the torsional disorder introduced by side chains. Within this conceptual framework, we predict and explain the counterintuitive spectral behavior of P3HT, a red-shifted absorption, despite shortening of chromophores, with increasing temperature. This discussion introduces the concept of disorder-induced separation of charges in amorphous conjugated polymers.

Relating Chromophoric and Structural Disorder in Conjugated Polymers