Strategic Integration of Machine Learning in the Design of Excellent Hybrid Perovskite Solar Cells

The Journal of Physical Chemistry Letters, Journal Year: 2025, Volume and Issue: unknown, P. 738 - 746

Published: Jan. 12, 2025

The photoelectric conversion efficiency (PCE) of perovskites remains beneath the Shockley-Queisser limit, despite its significant potential for solar cell applications. present focus is on investigating multicomponent perovskite candidates, particularly application machine learning to expedite band gap screening. To efficiently identify high-performance perovskites, we utilized a data set 1346 hybrid organic–inorganic and employed 11 models, including decision trees, convolutional neural networks (CNNs), graph (GNNs). Four descriptors were high-throughput screening: sine matrix, Ewald sum atom-centered symmetry functions (ACSF), many-body tensor representation (MBTR). results indicated that LightGBM CatBoost somewhat surpassed XGBoost in tree but random forests lagged. Among CNN models utilizing same four descriptors, CustomCNN VGG16 Xception, while EfficientNetV2B0 exhibited least favorable performance. When matrix served as adjacency matrices GNN GCSConv considerable improvement over GATConv slight advantage GCNConv. Significantly, outperformed other when with matrix. ideal combination algorithms identified was MBTR + CustomCNN, an R2 0.94. Subsequently, three exhibiting appropriate Heyd–Scuseria–Ernzerhof (HSE06) gaps define defects. them, CH3C(NH2)2SnI3 superior performance both vacancy substitutional defects compared C3H8NSnI3 (CH3)2NH2SnI3. This screening method establishes robust foundation selecting materials exceptional properties.

Language: Английский

---

Improving Hybrid Tin Halide Films by Tin Trifluoromethanesulfonate for Lead-Free Perovskite Solar Cells

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(19), P. 5267 - 5275

Published: May 9, 2024

Tin-based perovskite solar cells (Sn-PSCs) without toxic lead ions outperform other types of lead-free PSCs in terms photovoltaic performance. To avoid the oxidation Sn2+ cations and formation vacancy defects, most reports involve addition SnF2 to precursor solution, but hybrid tin halide (Sn-PVK) films still suffer from poor crystallinity stability. In this work, we used an alternative additive trifluoromethanesulfonate (Sn(OTF)2). Compared SnF2, solubility Sn(OTF)2 solution is greatly improved, crystal nucleation process delayed, resulting enhancement growth. The coordination ability OTF– anions suppresses cations, which promotes stability Sn-PVK films. By replacing conventional with Sn(OTF)2, device achieves increase power conversion efficiency 7.96% 10.3%, while devices improved simultaneously.

Language: Английский

---

Open-air-processed Perfluoro(4-methylpent-2-ene)-modified MAPbI3 solar cells actualize 21.25% PCE and excellent humidity stability

Solar Energy, Journal Year: 2025, Volume and Issue: 294, P. 113508 - 113508

Published: April 16, 2025

Language: Английский

---

Improving Hybrid Tin Halide Films of Lead-Free Perovskite Solar Cells with a Volatile Additive of Dipropyl Sulfide

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(34), P. 8896 - 8902

Published: Aug. 22, 2024

Lead-free perovskite solar cells with hybrid tin halides (Sn-PVKs) as harvesters have attracted attention respect to eliminating the contamination of conventional lead halides. However, Sn-PVK films usually inferior performance due rapid crystallization and uncontrollable morphology. Moreover, Sn2+ ions suffer from irreversible oxidation that results in self-doping device instability. Additive engineering is a key strategy for improving quality films, but solid residues additives could degrade transport–recombination process. In this work, dipropyl sulfide (DPS) was introduced volatile additive into precursor solution, no residue exists after thermal annealing. The coordinating ability DPS molecules stabilized form intermediate complex, which retards films. Consequently, power conversion efficiencies devices increase 11.0% 12.9% less recombination lower leakage current, stability improved simultaneously.

Language: Английский

---

Poly[nitrilo(diphenoxyphosphoranylidyne)] passivated MAPbI3 film achieves 21.36% efficiency and superior multivariate stability for air-processed perovskite solar cells

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: 503, P. 158411 - 158411

Published: Dec. 8, 2024

Language: Английский

---