ArticleJournal of fluorescence2026
Investigating Charge-Carrier Dynamics in Heteroatom-Functionalized Triphenylamine Hole Transport Materials for Perovskite Solar Cells.
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
Enhancing the efficiency and long-term stability of perovskite solar cells (PSCs) critically depends on the development of high-performance hole-transporting materials (HTMs). In this study, a novel series of thienothiophene-based small organic molecules (IF1-IF10) were designed and investigated as potential HTMs through end-capped molecular modification of a synthetic reference molecule, IF-R [5-((3,6-bis(4-(bis(4-methoxyphenyl)amino)-phenyl)thieno[3,2-b]thiophen-2-yl)methylene)-3-ethyl-2-thioxothiazolidin-4-one]. A comprehensive quantum chemical analyses were performed using density functional theory (DFT) and time-dependent (TD-DFT) at the MPW1PW91/6-31G (d, p) level to investigate their optical and optoelectronic characteristics. The study encompassed evaluations of frontier molecular orbitals, absorption spectra, light-harvesting efficiency, charge-transfer properties, transition density matrices, hole and electron reorganization energies, density of states, natural population analysis, and photovoltaic performance parameters, including measurements of open-circuit voltage and fill factor. Compared to the synthetic reference IF-R molecule, which exhibits an energy gap of 2.59 eV and absorption maximum at 437.58 nm, the designed IF1-IF10 compounds show significantly reduced band gaps and red-shifted absorption peaks in dichloromethane, indicating enhanced light-harvesting capabilities. Among them, IF-7 emerged as the most promising candidate, featuring a narrow band gap of 1.12 eV, strong absorption (807.93 nm), and the highest open-circuit voltage (0.98 V). This work demonstrates that strategic end-group modifications of thienothiophene-core HTMs offer a powerful design pathway to optimize optoelectronic performance. The promising results for IF-7, in particular, underscore the potential of this molecular engineering approach to advance the next generation of efficient and stable PSC devices.
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