Theoretical investigation of benzodithiophene-based donor molecules in organic solar cells: from structural optimization to performance metrics

作者：Syed Muhammad Kazim Abbas Naqvi, Faheem Abbas, Sadaf Bibi, Muhammad Kamran Shehzad, Norah Alhokbany, Yanan Zhu, Hui Long, Roman B. Vasiliev, Zahid Nazir, Shuai Chang · 发表于：RSC Advances · 年份：2024 · DOI：10.1039/d4ra04818k · 被引用次数：19 · 研究领域：Organic Electronics and Photovoltaics、Organic and Molecular Conductors Research、Molecular Junctions and Nanostructures

= 0.30 eV), which indicates a higher rate of dissociation during the excitation as observed in transition density matrix (TDM) plots. Utilizing electron density difference maps, the newly designed molecules in dichloromethane solvent exhibited consistent intramolecular charge transfer (ICT). The designed molecules were evaluated against reference molecule R to determine if they exhibit superior optoelectronic capabilities. It is found that all designed molecules (M1-M5) exhibit reduced band gaps, are red-shifted in wavelength in comparison to a reference molecule R, and have remarkable charge motilities in terms of reorganisation energies.