An Automated Workflow to Discover the Structure–Stability Relations for Radiation Hard Molecular Semiconductors

Journal of the American Chemical Society, Год журнала: 2025, Номер unknown

Опубликована: Янв. 3, 2025

Emerging photovoltaics for outer space applications are one of the many examples where radiation hard molecular semiconductors essential. However, due to a lack general design principles, their resilience against extra-terrestrial high-energy can currently not be predicted. In this work, discovery materials is accelerated by combining strengths high-throughput, lab automation and machine learning. This way, large material library more than 130 organic hole transport automatically processed, degraded, measured. The degraded under ultraviolet-C (UVC) light in nitrogen atmosphere, serving as conditions electromagnetic hardness tests. A value closely related differential quantum yield photodegradation extracted from evolution UV–visible (UV–vis) spectra over time used stability target. Following procedure, ranking spanning 3 orders magnitude was obtained. Combining Gaussian Process Regression based on predictors structural fingerprints manual filtering features, structure–stability relations UVC stable could found: Fused aromatic ring clusters beneficial, whereas thiophene, methoxy vinylene groups detrimental. Comparing UV–vis film solution, bond cleavage made out leading degradation mechanism. Even though principle break most bonds, able distribute dissipate energy well enough so that chemical structures remain stable. established predictive model quantifies effect specific features stability, allowing chemists consider strategy. future, larger data set will allow inversely which show high performance at same time.

Язык: Английский

Surface Engineering in Perovskite Solar Cells: Recent Advances in Surface Passivation Group-Containing Hole Transport Layers

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Май 29, 2025

Perovskite solar cells (PSCs) are at the forefront of photovoltaic technology, offering exceptional power conversion efficiencies (PCEs) and promise low-cost, scalable production. Rapid progress in PSCs has largely been fueled by innovations device architecture component optimization. Among these, interface between hole transport layer (HTL) perovskite is crucial, as it not only facilitates efficient extraction but also protects from environmental degradation. This review highlights recent advancements engineering this critical interface, focusing on improvements surface morphology, adhesion, energy level alignment, defect passivation. Special attention given to roles amide, carboxylic acid, phosphonic halogenide groups enhancing HTL properties interface. By synthesizing latest research experimental insights, provides a comprehensive overview passivation's contributions high-performance PSCs. It discusses future directions challenges optimizing key further advancing promising technology.

Язык: Английский

Triphenylamine-functionalized aza-BODIPY dyes: Synthesis, characterization, and their application as hole transport materials in perovskite solar cells

Organic Chemistry Frontiers, Год журнала: 2024, Номер unknown

Опубликована: Янв. 1, 2024

Triphenylamine-functionalized NIR-absorbing aza-BODIPY dyes 1–3 were synthesized and their properties investigated in detail. A PCE of 18.12% was achieved for the PSCs employing dye 1 as dopant-free hole transporting material.

Язык: Английский