Identifying Rare Events in Quantum Molecular Dynamics of Nanomaterials with Outlier Detection Indices DOI Creative Commons
Bipeng Wang, Dongyu Liu, Yifan Wu

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(41), P. 10384 - 10391

Published: Oct. 7, 2024

Nanoscale and condensed matter systems evolve on multiple length- time-scales, rare events such as local phase transformation, ion segregation, defect migration, interface reconstruction, grain boundary sliding can have a profound influence material properties. We demonstrate how outlier detection indices be used to identify in machine-learning based, high-dimensional molecular dynamics (MD) simulations. Designed order data-points from typical untypical, the enable one capture atomic that are hard detect otherwise. approach with nanosecond MD simulation of metal halide perovskite is extensively studied for solar energy optoelectronic applications. The method captures initial spontaneous fluctuation half later, both giving rise persistent deep electronic trap states impact charge carrier lifetime transport performance. offers generalizable simple identifying complex matter, molecular, nanoscale systems.

Language: Английский

Pros and cons of hole-selective self-assembled monolayers in inverted PSCs and TSCs: extensive case studies and data analysis DOI
Chi Li, Yong Chen, Zilong Zhang

et al.

Energy & Environmental Science, Journal Year: 2024, Volume and Issue: 17(17), P. 6157 - 6203

Published: Jan. 1, 2024

HSSAMs with diverse structures, encompassing various anchoring and functional groups, were systematically categorized their multifaceted roles in inverted PSCs TSCs correlation device performance investigated.

Language: Английский

Citations

21
Molecular Design of Hole-Collecting Materials for Co-Deposition Processed Perovskite Solar Cells: A Tripodal Triazatruxene Derivative with Carboxylic Acid Groups DOI
Minh Anh Truong,

Tsukasa Funasaki,

Yuta Adachi

et al.

Journal of the American Chemical Society, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 10, 2025

High-performance and cost-effective hole-collecting materials (HCMs) are indispensable for commercially viable perovskite solar cells (PSCs). Here, we report an anchorable HCM composed of a triazatruxene core connected with three alkyl carboxylic acid groups (3CATAT-C3). In contrast to the phosphonic acid-containing tripodal analog (3PATAT-C3), 3CATAT-C3 molecules can form hydrophilic monolayer on transparent conducting oxide surface, which is beneficial subsequent film deposition in traditional layer-by-layer fabrication process. More importantly, larger diffusion coefficient higher surface energy make suitable simplified, one-step co-deposition process was directly added as part precursor solution. predominantly located at bottom after spin-coating mixed solution, facilitating charge extraction. Devices fabricated by this method exhibit superior performance champion power conversion efficiency over 23%. The unencapsulated devices showed good operational stability (retaining 90% initial output 100 h), thermal durability 95% value heating 105 °C under air), excellent storage (showing no drop 8000 h). Based results time-of-flight secondary-ion mass spectroscopy (ToF-SIMS) order nuclear magnetic resonance (DOSY), elucidated effect anchoring HCMs PSCs well mechanism Our findings provide valuable insights molecular design multifunctional materials, further advancing cells.

Language: Английский

Citations

1
Sustainable Mixed-Halide Perovskite Resistive Switching Memories Using Self-Assembled Monolayers as the Bottom Contact DOI Creative Commons
Michalis Loizos, Konstantinos Rogdakis, Emmanuel Kymakis

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(30), P. 7635 - 7644

Published: July 22, 2024

The complex ionic-electronic conduction in mixed halide perovskites enables their use beyond von Neumann architectures implemented resistive switching memory devices. Although device fabrication based on perovskite compounds involves solution-processing at low temperatures, reducing further costs by eliminating expensive materials can improve compatibility with upscalable deposition techniques. Notably, the substrate which active layer is developed has been reported to severely affect its quality and thus overall performance. Hereby, we demonstrate sustainable manufacturing of memristive solar cells replacing poly[bis(4-phenyl)(2,4,6-trimethylphenyl)amine] (PTAA) that serves as a hole transporting (HTL) self-assembled monolayer (SAM), namely [2-(3,6-dimethoxy-9H-carbazol-9-yl)ethyl]phosphonic acid (MeO-2PACz). Multiple sequential current–voltage characteristics single devices are reported, average data multiple reference targeted compared. Resistive SAM exhibit improved performance having reduced SET voltage values narrower statistical variation compared PTAA. It shown both PTAA high ON/OFF ratio about 103 operating electric fields. Replacing an polymer-based HTL this approach reduces

Language: Английский

Citations

4
Unraveling the Morphological and Energetic Properties of 2PACz Self‐Assembled Monolayers Fabricated With Upscaling Deposition Methods DOI Creative Commons
Silvia Mariotti, Ilhem Nadia Rabehi,

Congyang Zhang

et al.

Energy & environment materials, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 29, 2024

Self‐assembled monolayers (SAMs) are widely used as hole transport materials in inverted perovskite solar cells, offering low parasitic absorption and suitability for semitransparent tandem cells. While SAMs have shown to be promising small‐area devices (≤1 cm 2 ), their application larger areas has been limited by a lack of knowledge regarding alternative deposition methods beyond the common spin‐coating approach. Here, we compare upscalable such thermal evaporation spray‐coating [2‐(9H‐carbazol‐9‐yl)ethyl]phosphonic acid (2PACz), one most carbazole‐based SAMs. The impact these on device performance is investigated, revealing that technique yields higher performance. Furthermore, our work provides guidelines SAM fabrication modules. In addition, provide an extensive characterization 2PACz films focusing methods, which allow thicker deposition. It found optimal conditions corresponding highest performances do not always correlate with monolayer characteristics.

Language: Английский

Citations

4
Precisely‐Controlled Co‐Self‐Assembled Monolayer for Improved Performance of Blade‐Coated Perovskite Solar Cells DOI

Ruiqin He,

Xuesong Liu, Tanghao Liu

et al.

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

Published: April 24, 2025

Abstract Self‐assembled monolayers (SAMs) have achieved remarkable success in the realm of inverted perovskite solar cells (PSCs). The integration two distinct SAMs, referred to as co‐SAM, significantly broadens diversity within SAM family and propels enhancement PSC performance. In this study, a co‐SAM consisting [4‐(3,6‐dimethoxy‐9H‐carbazol‐9‐yl)butyl] phosphonic acid (MeO‐4PACz) [2‐(3,6‐dimethyl‐9H‐carbazol‐9‐yl) ethyl] (Me‐2PACz) is sequentially deposited achieve precisely controlled nanostructure. It unveiled that initial deposition step governs surface wettability, whereas subsequent dictates energy level alignment. Leveraging meticulously regulated blade‐coated attains an impressive efficiency 25.01%, retains 95.4% its after 2500 h under illumination, maintains 86.7% ≈2000 at 85 °C. This research delineates novel pathway facilitate large‐scale manufacturing PSCs.

Language: Английский

Citations

0
Enhancing efficiency and stability in perovskite solar cells: innovations in self-assembled monolayers DOI Creative Commons

Jingshu Tian,

Haichang Zhang

Frontiers in Chemistry, Journal Year: 2025, Volume and Issue: 12

Published: Jan. 6, 2025

Perovskite solar cells (PVSCs) show remarkable potential due to their high-power conversion efficiencies and scalability. However, challenges related stability long-term performance remain significant. Self-assembled monolayers (SAMs) have emerged as a crucial solution, enhancing interfacial properties, facilitating hole extraction, minimizing non-radiative recombination. This review examines recent advancements in SAMs for PVSCs, focusing on three key areas: anchoring groups interface engineering, electronic structure modulation well band alignment, optimization. We emphasize the role of reducing defects improving crystallinity, alongside ability fine-tune energy levels more effective extraction. Additionally, co-adsorbed SAM strategies was discussed which can enhance durability PVSCs against thermal moisture degradation. Overall, present promising avenue addressing both efficiency paving way toward commercial viability. Future research should prioritize environmental scaling up applications industrial implementation.

Language: Английский

Citations

0
Effect of self-assembled monolayer on stability of perovskite LEDs DOI
Xinshun Qin, Muhammad Umair Ali, Hongbo Mo

et al.

Physica B Condensed Matter, Journal Year: 2025, Volume and Issue: unknown, P. 416967 - 416967

Published: Jan. 1, 2025

Language: Английский

Citations

0
Slot‐Die Coating Deposition Method in High‐Performance Perovskite Solar Modules DOI Open Access
Ziyuan Liu, Dongmei He, Yue Yu

et al.

Solar RRL, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 28, 2025

Perovskite solar cells (PSCs) have gained significant attention due to their high efficiency and potential for low‐cost production. The upscaling of PSCs is key its final large‐scale commercial deployment. In recent several years, considerable advancements been obtained on large‐area perovskite modules (PSMs). Several deposition methods employed fabricate PSMs, mainly including spin‐coating, doctor‐blading, slot‐die coating, meniscus printing, screen vacuum deposition. Among them, coating technique plays a critical role in preparing high‐efficiency which most widely adopted until now. this review, the fundamentals important parameters application PSMs are first introduced. Then, challenges corresponding solutions discussed. Finally, some development directions issues presented advance photovoltaic devices toward practical application.

Language: Английский

Citations

0
Moderating Crystallization of Wide‐Bandgap Perovskites with Dual Anchoring Passivator Enables Efficient and Stable Solar Cells and Modules DOI Open Access
Zhipeng Jiao, Peng Mao, Weihui Bi

et al.

Solar RRL, Journal Year: 2025, Volume and Issue: unknown

Published: March 5, 2025

Wide‐bandgap (WBG) perovskite solar cells are essential for advancing tandem and indoor devices. However, Br‐rich WBG devices still suffer from poor morphology, significant open‐circuit voltage ( V OC ) loss, instability due to their rapid crystallization defect‐rich nature date. Herein, an amino acid derivative additive, N ‐(Chloroacetyl)glycine ethyl ester (CGEE), is introduced address the above challenges. It found that CGEE effectively regulates pace of crystal growth through dual interactions with PbI 2 FAI. Furthermore, carbonyl group passivates defects, therefore suppressing nonradiative recombination enhancing stability By leveraging multifunctional properties CGEE, it can retard process, mitigate film stress, improve interfacial energetic alignment, passivate lattice defects. With these merits, small‐area inverted achieved a champion efficiency 22.23% (compared 20.68% in control device) exceptional fill factor 85.59%, negligible decay over 1000 h observation period. Additionally, 5 × cm mini‐module effective area 12.8 fabricated, exhibiting good uniformity achieving 16.4%. These findings provide new insights preparing efficient stable future applications.

Language: Английский

Citations

0
Dip-Coated SAM/CPA Composite Hole Transport Layers for High-efficiency Vapor-deposited Perovskite Solar Cells DOI

Zhangwei Yuan,

Yichen Dou,

Jiace Liang

et al.

Materials Today Energy, Journal Year: 2025, Volume and Issue: unknown, P. 101869 - 101869

Published: March 1, 2025

Language: Английский

Citations

0