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<p>This work investigates the enhancement of organic solar cells (OSCs) through structural modifications to electron-donor polymers. Using density functional theory (DFT) calculations, oligomers of polythiophene, polyselenophene, and polytellurophene were studied with the addition of electron-donating and -withdrawing substituent groups (a push-pull system). The results show that this strategy consistently improves the materials’ properties, leading to a reduced band gap, increased visible light absorption, and decreased exciton binding energy. These improvements facilitate charge separation, a crucial step for device efficiency. The reliability of the study is validated by its agreement with existing literature data. Among the derivatives, the TPhA–CNPhNO₂ push-pull system stood out, exhibiting the most favorable energy alignment with the TY acceptor. This makes it a highly promising candidate for the development of future high-efficiency OSCs.</p>

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Substituent effects on the optoelectronic properties of conjugated polymers for high-efficiency organic solar cells: a theoretical investigation

  • 期刊论文

  • 发表日期：

    2025年12月18日

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  • Paulo Henrique de Sousa Paulino,
  • Luciana Guimarães,
  • Clebio Soares Nascimento Jr.

摘要

This work investigates the enhancement of organic solar cells (OSCs) through structural modifications to electron-donor polymers. Using density functional theory (DFT) calculations, oligomers of polythiophene, polyselenophene, and polytellurophene were studied with the addition of electron-donating and -withdrawing substituent groups (a push-pull system). The results show that this strategy consistently improves the materials’ properties, leading to a reduced band gap, increased visible light absorption, and decreased exciton binding energy. These improvements facilitate charge separation, a crucial step for device efficiency. The reliability of the study is validated by its agreement with existing literature data. Among the derivatives, the TPhA–CNPhNO₂ push-pull system stood out, exhibiting the most favorable energy alignment with the TY acceptor. This makes it a highly promising candidate for the development of future high-efficiency OSCs.