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July 2, 2026Chemical PhysicsOpen Access

Electronic structure and photostability of benzothiadiazole-based D–A–D small molecules: An integrated theoretical–experimental analysis of frontier orbital alignment, polaron reorganization, and π-conjugation effects

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Authors

AEArián Espinosa-RoaDRDaniel Romero-BorjaMRMario Rodríguez

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Overview

Combined theoretical and experimental analysis uncovers structure-property relationships in organic semiconductors.

Key Points

  • This work aims to elucidate the correlations between molecular structure and properties of benzothiadiazole-based organic semiconductors.
  • Synthesized BT-TPA and BT-TP-TPA using a palladium nanoparticle-mediated Suzuki–Miyaura protocol.
  • Conducted density functional theory calculations with PCM solvation to assess electronic properties.
  • Measured photostability of bulk-heterojunction devices under AM 1.5G illumination.
  • The π-extension reduces the fundamental adiabatic gap from 2.43 to 1.99 eV, aligning closely with experimental measurements.
  • Total polaron reorganization energy decreases from 573 to 463 meV with π-extension, suggesting lower energetic costs for charge injection.
  • BT-TP-TPA retains 78% of its initial power conversion efficiency after 300 min of illumination, outperforming BT-TPA and PTB7.

Cite This Study

Espinosa-Roa et al. (2026) studied this question.

synapsesocial.com/papers/6a45ff3c9ed134303130fc08https://doi.org/10.1016/j.chemphys.2026.113355
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