ArticleJournal of fluorescence2026
Optimizing Charge Transport Properties of Dithieno[3,2-b:2',3'-d] Pyrrole-Based Hole Transport Materials for Perovskite Solar Cells: a DFT Study.
Article in Journal of fluorescence, 2026. 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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Abstract
Designing novel hole-transporting materials with optimal electronic properties, efficient charge mobility, and good processability is essential to advancing the performance of perovskite solar cells (PSCs). In this study, we report the rational design and quantum chemical investigation of a series of pyrrole-based small molecules (H16-A to H16-H) employing a donor-π-acceptor (D-π-A) configuration. The molecular scheme features a pyrrole core and dimethoxy triphenylamine (DMTPA) donor, bridged via a benzene linker and different electron-acceptor groups. The density functional theory (DFT) results demonstrated that designed HTMs have stabilized HOMO energy levels (-5.01 to -5.19 eV), low HOMO-LUMO energy gap (0.81 to 1.84 eV), less optical absorption on the visible region ([Formula: see text] ≤ 390 nm), and superior solubility compared with the reference molecule (H16). The low binding energy (E
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