Machine-Learning-Assisted Design of Buried-Interface Engineering Materials for High-Efficiency and Stable Perovskite Solar Cells

ACS Energy Letters, Год журнала: 2024, Номер unknown, С. 5924 - 5934

Опубликована: Ноя. 20, 2024

Buried-interface engineering is crucial to the performance of perovskite solar cells. Self-assembled monolayers and buffer layers at buried interface can optimize charge transfer reduce recombination losses. However, complex mechanisms difficulty in selecting suitable functional groups pose great challenges. Machine learning (ML) offers a powerful tool for screening identifying effective structures modification. Our ML-driven approach led preparation two promising organic molecules, PAPzO PAPz, which exhibit synergistic interactions with SnO2 perovskites. These molecules decrease trap densities, elongate carrier lifetimes, retard crystallization. PAPzO, stronger binding energy better aligned levels, enables power conversion efficiency (PCE) 26.04% long-term stability, maintaining 91.24% its original PCE after 1,200 h continuous maximum point tracking. This ML-integrated marks significant advancement development efficient stable photovoltaics.

Язык: Английский

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Managing Pb‐Related Imperfections via Rationally Designed Aniline Derivative with Bilateral Cyano and Acetyl Groups as Lewis Base for High‐Efficiency Perovskite Solar Cells Exceeding 24%

Small, Год журнала: 2024, Номер unknown

Опубликована: Июнь 12, 2024

Abstract Pb‐related imperfections (surface or halide vacancy induced uncoordinated Pb 2+ , Pb‐I antisite, and defects) of the ionic crystal perovskite film seriously restrict photovoltaic performance solar cells (PSCs). Here, an aniline derivative N‐(4‐cyanophenyl)acetamide (CAL) is rationally designed, incorporating bilateral functional sites cyano acetyl groups, acting as Lewis base molecule for managing in surface through post‐treatment. Theoretical calculation experimental verification together proved reduced defect density, improved crystallinity, inhibited ion migration CAL‐modified perovskite. Precisely, a side group another can both coordinate with its low electrostatic potential energy. Further, core π‐π conjugate structure benzene ring ligand tend to form dimer improve mobility carrier transportation collection. The strategy demonstrates champion PCE 24.35% air‐processed PSCs over 1200 hours maximum power point tracking (MPPT) stability. This study presents comprehensive approach overcoming current limitations PSCs, paving way their integration into mainstream technologies.

Язык: Английский

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2,2′‐Bipyridyl‐4,4′‐Dicarboxylic Acid Modified Buried Interface of High‐Performance Perovskite Solar Cells

Angewandte Chemie, Год журнала: 2024, Номер unknown

Опубликована: Окт. 15, 2024

Abstract The regulation of interfaces remains a critical and challenging aspect in the pursuit highly efficient stable perovskite solar cells (PSCs). Here, 2,2′‐bipyridyl‐4,4′‐dicarboxylic acid ( HBPDC ) is incorporated as an interfacial layer between SnO 2 layers PSCs. two carboxylic moieties on bind to through esterification, while its nitrogen atoms, possessing lone electron pairs, interact with uncoordinated lead (Pb 2+ atoms Lewis acid‐base interactions. This dual functionality enables simultaneous passivation surface defects both buried layers. In addition, electron‐deficient nature enhances energy band alignment facilitates transfer from . Furthermore, incorporation strengthens adhesion, improving mechanical reliability. As result, PSCs exhibited impressive power conversion efficiency (PCE) 25.41 % under standard AM 1.5G conditions, along remarkable environmental stability.

Язык: Английский

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Bilayered Molecular Bridge Mediated by π–π Stacking for Improved Interfacial Charge Transport in Perovskite Solar Cells

Advanced Functional Materials, Год журнала: 2025, Номер unknown

Опубликована: Фев. 17, 2025

Abstract Molecular bridges with one end absorbed on the electron transport layer (ETL) and other bound to perovskite can effectively repair imperfections at ETL/perovskite interface. However, single‐layered usually coexist undesired double‐layered molecules, leaving a Van der Waals gap between them. Charge only occur via tunneling effect travel through gap, which requires forward voltage bias leads constrained charge efficiency. Herein, study designs synthesizes an imidazolium derivative ionic salt of 1,3‐dibenzyl‐2‐phenylimidazolium chloride (DPhImCl), featuring multiple aromatic side chains, form bilayered interfacial molecular mediated by π–π stacking. The reveals that DPhIm + strongly adsorbs both SnO 2 surfaces ring, while two layers respectively interact stacking benzene ring in forming bridge /perovskite This interaction promotes orderly creates hopping channels for transport, thus facilitating transfer As result, impressive device efficiency 25.90% (certified 25.27%) robust T 90 operational lifetime 1101 h n‐i‐p solar cells achieved.

Язык: Английский

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Central fluorination strategy of biphosphonic acid molecule for self-assembled monolayer enables efficient organic solar cells

Science China Materials, Год журнала: 2025, Номер unknown

Опубликована: Март 14, 2025

Язык: Английский

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Tailoring interface and morphology of TiO2 electron transport layer with potassium bitartrate for high-performance perovskite solar cells

Applied Surface Science, Год журнала: 2024, Номер 662, С. 160139 - 160139

Опубликована: Апрель 21, 2024

Язык: Английский

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Surface Treatment with Tailored π-Conjugated Fluorene Derivatives Significantly Enhances the Performance of Perovskite Light-Emitting Diodes

ACS Nano, Год журнала: 2024, Номер 18(22), С. 14696 - 14707

Опубликована: Май 23, 2024

Surface defect passivation and carrier injection regulation have emerged as effective strategies for enhancing the performance of perovskite light-emitting diodes (Pero-LEDs). It usually requires two functional molecules to realize separately. In other words, developing one single molecule possessing these capabilities remains challenging. Herein, we utilized π-conjugated fluorene derivatives surface treatment materials, 9,9-Spirobi[fluorene] (SBF), 9,9-Spirobifluoren-2-yl-diphenylphosphine oxide (SPPO1), 2,7-bis(diphenylphosphoryl)-9,9'-spirobifluorene (SPPO13), investigate influence their chemical structure on device optoelectronic performance, especially regulation. Consequently, capability double-bonded SPPO13 surpassed single-bonded SPPO1 nonbonded SBF, which all showed excellent electron transport properties, injection. The maximum external quantum efficiencies (EQE) Pero-LEDs treated with SPPO1, were 8.13, 17.48, 22.10%, respectively, exceeding that derivative-free (6.55%). Notably, SPPO13-treated devices exhibited exceptional reproducibility, yielding an average EQE 20.00 ± 1.10% based 30 devices. This result emphasizes potential tailored Pero-LEDs.

Язык: Английский

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Enhancing Durability of Organic–Inorganic Hybrid Perovskite Solar Cells in High‐Temperature Environments: Exploring Thermal Stability, Molecular Structures, and AI Applications

Advanced Functional Materials, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 19, 2024

Abstract The commercialization of perovskite solar cells (PSCs), as an emerging industry, still faces competition from other renewable energy technologies in the market. It is essential to ensure that PSCs are durable and stable high‐temperature environments order meet varied market demands hot regions or seasons. influence high temperatures on complex, encompassing factors such lattice strain, crystal phase changes, creation defects, ion movement. Furthermore, it intensifies vibrations phonon scattering, which turn impacts migration rate charge carriers. This review focuses durability organic–inorganic hybrid under temperatures. begins by analyzing impact external temperature variations internal dynamics PSCs. Subsequently, outlines various mechanisms provided different functional molecules, applied interface stabilization, grain boundary passivation, growth control, electrode protection, development new hole transport layers, enhance thermal stability Additionally, machine learning (ML) discussed for predicting structure stability, operational material screening, with a focus potential deep explainable artifical intelligence (AI) techniques

Язык: Английский

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2,2′‐Bipyridyl‐4,4′‐Dicarboxylic Acid Modified Buried Interface of High‐Performance Perovskite Solar Cells

Angewandte Chemie International Edition, Год журнала: 2024, Номер unknown

Опубликована: Окт. 15, 2024

Abstract The regulation of interfaces remains a critical and challenging aspect in the pursuit highly efficient stable perovskite solar cells (PSCs). Here, 2,2′‐bipyridyl‐4,4′‐dicarboxylic acid ( HBPDC ) is incorporated as an interfacial layer between SnO 2 layers PSCs. two carboxylic moieties on bind to through esterification, while its nitrogen atoms, possessing lone electron pairs, interact with uncoordinated lead (Pb 2+ atoms Lewis acid‐base interactions. This dual functionality enables simultaneous passivation surface defects both buried layers. In addition, electron‐deficient nature enhances energy band alignment facilitates transfer from . Furthermore, incorporation strengthens adhesion, improving mechanical reliability. As result, PSCs exhibited impressive power conversion efficiency (PCE) 25.41 % under standard AM 1.5G conditions, along remarkable environmental stability.

Язык: Английский

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Fluorinated Pyrimidine Bridged Buried Interface for Stable and Efficient Wide‐Bandgap Perovskite Solar Cells

Advanced Functional Materials, Год журнала: 2024, Номер unknown

Опубликована: Дек. 8, 2024

Abstract The buried interface of wide‐bandgap (WBG) perovskite solar cells (PSCs) is crucial for effective charge transfer and device stability. In this study, 2,4‐diamino‐6‐fluoropyrimidine (DMFP) incorporated into the layer to form a molecular bridge at between MeO‐4PACZ. DMFP treatment reduces agglomeration MeO‐4PACZ, resulting in denser more uniform self‐assembled monolayers (SAMs) by inducing favorable crystal orientation. addition, strong chemical interaction films significantly defect state density promotes growth high‐quality grains. Moreover, effectively modulates energy levels perovskites, facilitating interfacial extraction. As result, WBG PSCs treated with demonstrate remarkable power conversion efficiency (PCE) 21.96%, an enhanced short‐circuit current (J SC ) 21.60 mA cm −2 high open‐circuit voltage (V OC 1.23 V. prepared retain 95.5% their initial after 1500 h aging relative humidity ≈30% air, indicating excellent This study contributes deeper understanding proposes collaborative approach developing high‐performance PSCs.

Язык: Английский

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