ArticleJournal of fluorescence2025
Improving Small-Molecules Based OSCs Performance Through Molecular Optimization: A Computational DFT Analysis.
Article in Journal of fluorescence, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Authors and funding
4 authors.
Funding
Abstract
Organic solar cells (OSCs) have gained significant attention due to their potential for low-cost production and flexible applications. This study focuses on the computational design and optimization of donor molecules to enhance OSC efficiency. We have strategically designed benzodithiophene (BDT) and thieno[3,2-b]thiophene (TT) derivatives (M1 to M7) by varying the number of the central core and modifying the side chains with different substituents, allowing for fine-tuning of their electronic properties and enhancing their photovoltaic performance. This substitution promotes more ordered π-π stacking improving hole transport properties. Introducing a twisted backbone structure in the designed molecules M1-M7, with alteration of different side chains and substitutions, helps suppress molecular aggregation. The use of a selenophenyl (M6) side chain enhances intermolecular interactions compared to thiophenyl side chains (M1-M5). Thiophenyl substituted molecule exhibited higher HOMO energy levels. This higher energy level provides a larger HOMO offset, facilitating efficient exciton dissociation without increasing energy losses, which is favorable for achieving high V
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.