Machine learning accelerated nonadiabatic dynamics simulations of materials with excitonic effects

The Journal of Chemical Physics, Journal Year: 2025, Volume and Issue: 162(2)

Published: Jan. 8, 2025

This study presents an efficient methodology for simulating nonadiabatic dynamics of complex materials with excitonic effects by integrating machine learning (ML) models simplified Tamm–Dancoff approximation (sTDA) calculations. By leveraging ML models, we accurately predict ground-state wavefunctions using unconverged Kohn–Sham (KS) Hamiltonians. These ML-predicted KS Hamiltonians are then employed sTDA-based excited-state calculations (sTDA/ML). The results demonstrate that energies, time-derivative couplings, and absorption spectra from sTDA/ML accurate enough compared those conventional density functional theory based sTDA (sTDA/DFT) Furthermore, sTDA/ML-based molecular simulations on two different systems, namely chloro-substituted silicon quantum dot monolayer black phosphorus, achieve more than 100 times speedup the linear response time-dependent DFT simulations. work highlights potential ML-accelerated studying complicated photoinduced large offering significant computational savings without compromising accuracy.

Language: Английский

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Progress in Flexible Perovskite Solar Cells: Paving the Way for Scalable Manufacturing

Advanced Materials Technologies, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 20, 2025

Abstract The urgency for a sustainable mitigation of the environmental impacts caused by climate change highlights importance renewable energy technologies to fight this challenge. Perovskite solar cells (PSCs) emerge as promising alternative traditional photovoltaic (PV) due their unprecedented increase in efficiency (currently peaking at 26.95%) and long‐term stability proven successful completion industry relevant International Electrotechnical Commission (IEC) testing standards. Flexible PSCs (f‐PSCs) offer significant advantages such lightweight high power‐per‐weight ratio, mechanical flexibility, throughput roll‐to‐roll (R2R) manufacturing. These make f‐PSCs ideal implementation various applications areas, wearable electronics, portable devices, space PV, building‐ or automotive‐integrated PVs, more. Notably, efficiencies over 23% now mark milestone f‐PSCs, demonstrating competitiveness with rigid panels. This review explores breakthroughs focusing on flexible substrates, electrode materials, perovskite inks, encapsulation strategies. It also covers recent advancements studies fabricated scalable deposition methods emphasizes interfacial engineering enhancing durability. concludes summary key findings, remaining challenges, perspectives market uptake f‐PSCs.

Language: Английский

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Improving stability and efficiency of PTAA-based inverted perovskite solar cells through a guest strategy

Materials Chemistry Frontiers, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

A novel guest molecule BQ-BO has been developed for improving energy level alignment, hole transport, passivation and thermal morphology of PTAA. The PTAA:BQ-BO based device delivered a high PCE 21.81% with good stability.

Language: Английский

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Improving the Performance of Carbon-Based Perovskite Solar Cells by the Incorporation of a Screen-Printed NiCo₂O₄ Interlayer

ACS Applied Energy Materials, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 16, 2025

Hybrid lead halide perovskite solar cells (PSCs) stand out in terms of their high efficiency, yet the limited stability and process scalability pose challenges to commercialization. Fully printable carbon-based (C-PSCs), consisting a triple stack mesoporous titania, zirconia, carbon layers impregnated with material, have been introduced as an attractive architecture; however, they generally exhibit lower efficiency. This study proposes viable scalable approach increase efficiency C-PSCs by incorporation intermediate layer mesoporous, nanostructured NiCo2O4 between zirconia layers. The devices show average power conversion from 7.9 11%, champion device 12.4%, associated enhanced open-circuit voltage (VOC) 0.869 0.962 V. Electrochemical impedance spectroscopy reveals that high-frequency recombination resistance (RHF) decreases exponentially VOC same slope for reference triple-stack system, indicating mechanism is unchanged; substantial RHF observed. These results indicate hole extraction improves upon film thus decreasing surface at nonselective contact. On other hand, we postulate possible contribution capacitance interlayer, which may result shift Fermi energy electrode play role hysteresis current - curve.

Language: Английский

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Regioselective Late-stage Functionalization of Tetraphenylenes: Rapid Construction of Double Helical Architectures and Potential Hole Transport Materials

Chemical Science, Journal Year: 2025, Volume and Issue: 16(10), P. 4342 - 4351

Published: Jan. 1, 2025

Herein we report a novel approach for diversification of tetraphenylene via regioselective late-stage iodination followed by atom(s) insertion into the resulting cyclic iodonium salts. Thus, steric hindrance effect tert-butyl facilitates synthesis two salts 2,7,10,15-tetra-tert-butyltetraphenylene. In addition, more 2,7,10,15-tetranitrotetraphenylene were also readily synthesized due to meta-position induced electron-withdrawing NO2 group. Subsequent functionalization these tetraphenylene-based diverse processes led several [8 + n] and [n 8 fused rings including fascinating double helical architectures. This newly developed methodology was successfully applied rapid potential hole transport materials, thereby demonstrating its robust synthetic value in both chemistry materials science.

Language: Английский

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Minimized Photoelectric Losses in Inverted Perovskite Solar Cells via a Discrete Photonic Scaffold

ACS Energy Letters, Journal Year: 2025, Volume and Issue: unknown, P. 1030 - 1038

Published: Feb. 3, 2025

Language: Английский

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Rational Design and Visualization of Multifunctional Phenothiazine‐Based Self‐Assembled Monolayers for Better Interface Contact in High‐Efficiency and Stable Perovskite Solar Cells

Small Methods, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 2, 2025

Abstract Interfacial modification using self‐assembled monolayers (SAMs) is crucial for defect passivation and energy level alignment in perovskite solar cells (PSCs), yet scaling SAMs remains a challenge. Organic are often too thin large‐area homogeneous layers through spin‐coating their hydrophobic nature complicates solution‐based fabrication, hindering uniform film formation. This study introduces SAM based on phenothiazine core that involves synergistic co‐adsorption of hydrophilic phosphonic acid with unit use as hole transport layer p‐i‐n PSCs. The PTZ‐PA improves formation, alignment, extraction, achieving power conversion efficiency above 23.2%. It also maintains stable performance over 500 h under continuous illumination, indicating its potential durable increases surface energy, overcoming non‐wetting issues enabling the formation high‐quality films improved morphology crystallinity. group coordinates lead iodide perovskite, enhancing electronic charge transfer mechanical absorption, which facilitates effective p‐type charge‐selective contacts.

Language: Английский

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Versatile Grain Boundary Trimming Strategy for Fabricating High-Performance Wide-Bandgap Perovskite Solar Cells

Published: Jan. 1, 2025

Language: Английский

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Enhancing Performance of NiO_x‐Based Inverted Perovskite Solar Cells: Advances in Buried Interface Material Modification Strategy

Small, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 13, 2025

Abstract Inverted perovskite solar cells (PSCs) have become a current research hotspot due to their advantages such as low‐temperature preparation, low hysteresis, and compatibility with stacked other cells. NiO x , metal oxide hole transport layer material, is widely used in inverted PSCs. However, challenges high defect density, intrinsic conductivity, unfavorable valence band mismatch at the /perovskite interface hinder further improvement of device performance. Therefore, enhancing buried between layers crucial for optimizing This review systematically categorizes materials based on types, including organic small molecules, self‐assembled monolayers (SAMs), polymers, salts. Additionally, it incorporates strategies, introduction low‐dimensional materials, doping, advancements deposition technology. By reviewing technologies past 2 years, this article aims provide insights achieve more efficient stable ‐based Finally, we also discuss future directions challenges.

Language: Английский

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Ti₂CT_x-MXene as An Efficient Passivation Layer to Regulate the Vertical Growth of Perovskite Layers and Enhance the Performance of Solar Cells

ACS Applied Materials & Interfaces, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 17, 2025

The commercialization of perovskite solar cells (PSCs) is significantly impeded by their limited moisture stability. Integrating an effective passivation layer can serve as a protective barrier, enhancing stability under humid conditions and improving the device's photoelectric performance. In this study, we utilized Ti2CTx-MXene, which was spin-coated onto surface, facilitated controlled vertical crystal growth simultaneous band gap alignment. Our findings demonstrate that inclusion MXene effectively balances charge mobility, resulting in promising power conversion efficiency (PCE) 22.22% while maintaining robust This study introduces top-down approach for controlling morphology directional growth, thereby photovoltaic performance fabricated devices.

Language: Английский

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