Machine learning assisted designing of non-fullerene electron acceptors: A quest for lower exciton binding energy DOI Creative Commons
Jameel Ahmed Bhutto,

Bilal Siddique,

Ihab Mohamed Moussa

et al.

Heliyon, Journal Year: 2024, Volume and Issue: 10(9), P. e30473 - e30473

Published: April 29, 2024

The designing of acceptors materials for the organic solar cells is a hot topic. normal experimental methods are tedious and expensive large screening. Machine learning guided exploration more suitable solution. Bagging regression, random forest gradient boosting linear regression trained to predict exciton binding energy. Breaking Retrosynthetically Interesting Chemical Substructures (BRICS) methodology has utilized new non-fullerene (NFAs). predicted values were used select designed NFAs. On selected NFAs, clustering chemical similarity analyses also performed. fingerprints this purpose, synthetic accessibility score NFAs investigated.30 have with low energy values. This approach will allow rapid screening cells. Our proposed framework stands out as valuable tool strategically selecting most effective offers streamlined material discovery.

Language: Английский

The Development of Quinoxaline‐Based Electron Acceptors for High Performance Organic Solar Cells DOI
Hongxing Liu, Yanfang Geng, Zuo Xiao

et al.

Advanced Materials, Journal Year: 2024, Volume and Issue: 36(33)

Published: June 19, 2024

In the recent advances of organic solar cells (OSCs), quinoxaline (Qx)-based nonfullerene acceptors (QxNFAs) have attracted lots attention and enabled recorded power conversion efficiency approaching 20%. As an excellent electron-withdrawing unit, Qx possesses advantages many modifiable sites, wide absorption range, low reorganization energy, so on. To develop promising QxNFAs to further enhance photovoltaic performance OSCs, it is necessary systematically summarize reported far. this review, all focused are classified into five categories as following: SM-Qx, YQx, fused-YQx, giant-YQx, polymer-Qx according molecular skeletons. The design concepts, relationships between structure optoelectronic properties, intrinsic mechanisms device discussed in detail. At end, kind materials summed up, direction prospected, challenges faced by given, constructive solutions existing problems advised. Overall, review presents unique viewpoints conquer challenge thus boost OSCs development toward commercial applications.

Language: Английский

Citations

28
High Open‐Circuit Voltage Organic Solar Cells with 19.2% Efficiency Enabled by Synergistic Side‐Chain Engineering DOI
Renjie Xu, Yuanyuan Jiang, Feng Liu

et al.

Advanced Materials, Journal Year: 2024, Volume and Issue: 36(26)

Published: March 28, 2024

Abstract Restricted by the energy‐gap law, state‐of‐the‐art organic solar cells (OSCs) exhibit relatively low open‐circuit voltage ( V OC ) because of large nonradiative energy losses (Δ E nonrad ). Moreover, trade‐off between and external quantum efficiency (EQE) OSCs is more distinctive; power conversion efficiencies (PCEs) are still <15% with s >1.0 V. Herein, electronic properties aggregation behaviors non‐fullerene acceptors (NFAs) carefully considered then a new NFA (Z19) delicately designed simultaneously introducing alkoxy phenyl‐substituted alkyl chains to conjugated backbone. Z19 exhibits hypochromatic‐shifted absorption spectrum, high‐lying lowest unoccupied molecular orbital level ordered 2D packing mode. The D18:Z19‐based blend film favorable phase separation face‐on dominated orientation, facilitating charge transport properties. Consequently, D18:Z19 binary devices afford an exciting PCE 19.2% high 1.002 V, surpassing Y6‐2O‐based devices. former highest reported date for Δ Z19‐ (0.200 eV) (0.155 lower than that Y6‐based (0.239 Indications design such NFA, considering could promote breakthrough in OSCs.

Language: Английский

Citations

25
Optimizing Molecular Crystallinity and Suppressing Electron‐Phonon Coupling in Completely Non‐Fused Ring Electron Acceptors for Organic Solar Cells DOI
Tingting Dai,

Ailing Tang,

Yuhan Meng

et al.

Angewandte Chemie International Edition, Journal Year: 2024, Volume and Issue: 63(22)

Published: March 19, 2024

Abstract High open‐circuit voltage ( V oc ) organic solar cells (OSCs) have received increasing attention because of their promising application in tandem devices and indoor photovoltaics. However, the lack a precise correlation between molecular structure stacking behaviors wide band gap electron acceptors has greatly limited its development. Here, we adopted an asymmetric halogenation strategy (AHS) synthesized two completely non‐fused ring (NFREAs), HF‐BTA33 HCl‐BTA33. The results show that AHS significantly enhances dipoles suppresses electron‐phonon coupling, resulting enhanced intramolecular/intermolecular interactions decreased nonradiative decay. As result, PTQ10 : realizes power conversion efficiency (PCE) 11.42 % with 1.232 V, higher than symmetric analogue F‐BTA33 (PCE=10.02 %, =1.197 V). Notably, HCl‐BTA33 achieves highest PCE 12.54 1.201 due to long‐range ordered π–π packing surface electrostatic thereby facilitating exciton dissociation charge transport. This work not only proves NFREAs is simple effective for achieving both high , but also provides deeper insights design low cost NFREAs.

Language: Английский

Citations

19
Modulation of Molecular Quadrupole Moments by Phenyl Side-Chain Fluorination for High-Voltage and High-Performance Organic Solar Cells DOI
Tingting Dai, Yuhan Meng, Zongtao Wang

et al.

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

Published: Jan. 22, 2025

The ground-state charge generation (GSCG) in photoactive layers determines whether the photogenerated carriers occupy deep trap energy levels, which, turn, affects device performance of organic solar cells (OSCs). In this work, charge-quadrupole electrostatic interactions are modulated to achieve GSCG through a molecular strategy introducing different numbers F atom substitutions on BTA3 side chain. results show that 8F substitution (BTA3-8F) and 16F (BTA3-16F) lead patterns highest occupied orbital (HOMO) lowest unoccupied (LUMO) level changes. perfluorination phenyl chain endows BTA3-16F with LUMO similar BTA3, ensuring high VOC. Besides, features large moment, promoting strong between neighboring molecules along π-π stacking direction, which then induces components. This efficient directly makes significant impact subsequent kinetics exciton dissociation, recombination, transport over longer time periods, as well nonradiative recombination larger spatial scales. Benefiting from favorable suitable arrangement, PTQ10/BTA3-16F achieves VOC 1.302 V PCE 11.14%, setting world record for OSCs greater than 1.3 V. addition, is an effective guest molecule improve ternary OSCs, PM6/L8-BO/BTA3-16F-based 19.82%. result emphasizes important role components OSC demonstrates modulation quadrupole moments means designing acceptors.

Language: Английский

Citations

10
Over 19.2% Efficiency of Layer‐By‐Layer Organic Photovoltaics by Ameliorating Exciton Dissociation and Charge Transport DOI Open Access

Hongyue Tian,

Hang Zhou, Lu Zhang

et al.

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

Published: Jan. 26, 2025

Abstract Layer‐by‐layer (LbL) organic photovoltaics (OPVs) are fabricated with polymer PM1 as donor and small molecule L8‐BO acceptor by employing sequential spin‐coating technology. The BTP‐eC9 PTAA deliberately selected for individually incorporating into layer layer, resulting in the power conversion efficiency (PCE) increased from 18.22% to 19.23%. improvement of performance is attributed synergistically short circuit current density ( J SC ) 27.78 mA cm −2 fill factor (FF) 78.23%. introduction can promote photogenerated exciton dissociation, especially excitons near anode. Meanwhile, molecular crystallinity also enhanced appropriate layer. incorporation provide hole transport channels effectively improve holes generated self‐dissociation L8‐BO, FFs 77.40% synergistic effects layers result a 19.23% PCE optimized LbL‐OPVs. This work demonstrates that there great room hierarchically optimize achieving highly efficient

Language: Английский

Citations

3
High‐Performance Photoactive Polymers: Innovations in Ternary Polymerization for Solar Applications DOI Open Access

Yu Fang,

Bin Huang,

Xiaoping Wang

et al.

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

Published: Feb. 2, 2025

Abstract In recent years, polymer solar cells (PSCs) have achieved rapid progress, with power conversion efficiencies (PCEs) reaching up to 20.25%, driven by significant advancements in device fabrication and active‐layer materials. The ternary polymerization strategy has proven be a straightforward effective approach for developing high‐performance photoelectric polymers incorporating third monomer into the backbone. This incorporation effectively optimizes intrinsic properties, including UV–vis absorption, energy levels, solubility, crystallinity, morphology, charge transfer, mechanical robustness, batch‐to‐batch reproducibility, stability. review highlights latest designing photoactive copolymers (both donors acceptors), particular focus on stability, potential applications commercial development. aim is provide valuable guidance development of materials using strategy.

Language: Английский

Citations

2
Exploring the Electronic, Optical, and Charge Transfer Properties of A-D-A-Type IDTV-ThIC-Based Molecules To Enhance Photovoltaic Performance of Organic Solar Cells DOI Creative Commons

Maham Majeed,

Muhammad Waqas,

Zouhaier Aloui

et al.

ACS Omega, Journal Year: 2023, Volume and Issue: 8(48), P. 45384 - 45404

Published: Nov. 22, 2023

Improving the charge mobility and optoelectronic properties of indacenodithiophene-based small molecule acceptors is a key challenge to improving overall efficiency. In this current research, seven newly designed molecules (DT1-DT7) comprising core are presented tune energy levels, enhance mobility, improve photovoltaic performance IDTV-ThIC via density functional theory. All were by end-capped modification substituting terminal with strong electron-withdrawing moieties. Among all examined structures, DT1 has proved itself superior in multiple aspects, including higher λmax chloroform (787 nm) gaseous phase (727 nm), narrow band gap (2.16 eV), electron affinity (3.31 least excitation (1.57 improved due low reorganization excited state lifetime (2.37 ns) when compared reference (IDTV-ThIC) other molecules. DT5 also showed remarkable improvement different parameters, such as lowest exciton binding (0.41 leading easier moveability. The open-circuit voltage DT4 makes them proficient exhibiting transfer phenomenon. enlightened outcomes these can pave new route develop efficient organic solar cell devices using molecules, especially DT1, DT4, DT5.

Language: Английский

Citations

27
Realizing over 18% Efficiency for M‐Series Acceptor‐Based Polymer Solar Cells by Improving Light Utilization DOI

Xiong Xiao-ying,

Shuo Wan,

Bin Hu

et al.

Advanced Energy Materials, Journal Year: 2024, Volume and Issue: unknown

Published: July 2, 2024

Abstract M‐series molecules are one kind of promising acceptor‐donor‐acceptor (A‐D‐A)‐type acceptors for constructing high‐performance organic solar cells (OSCs). However, their power conversion efficiencies (PCEs) lagging behind that current state‐of‐the‐art OSCs, limited by the relatively low fill factor (FF) and photocurrent. Herein, combined strategies layer‐by‐layer (LBL) deposition interface engineering conducted to systematically improve light utilization thus PCEs M36‐based OSCs. Through choosing a proper processing solvent, PCE 17.3% with an FF 77.9% is achieved resulting LBL devices, much higher than those (15.9%/74.0%) from blend‐casting devices. The improvement assigned favorable morphological evolution facilitates carrier generation transport as well reduces charge recombination. More importantly, light‐harvesting active layers can be enhanced upon employing self‐assembled monolayer (2‐(9H‐carbazol‐9‐yl)ethyl)phosphonic acid (2PACz) instead widely used PEDOT:PSS hole‐selecting layer, due decreased parasitic absorption former. Consequently, 2PACz‐based devices exhibit significantly increased photocurrent, affording up 18.2%, which highest among reported A‐D‐A‐type acceptor‐based These results deliver important enhance performance OSCs highlight great potential practical applications.

Language: Английский

Citations

11
Backbone Twisting and Terminal Overlapping via π‐Bridge Engineering for Highly Efficient Non‐Fused Ring Electron Acceptors with Balanced JSC‐VOC DOI Open Access
Wenjun Zhang,

Kexin Zhao,

Ningfang Zhang

et al.

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

Published: Feb. 16, 2025

Abstract High and balanced open‐circuit voltage ( V OC ) short‐circuit current density J SC are crucial for the efficiency of organic solar cells (OSCs). Generally, π‐bridge strategy serving as an effective molecular functionalization route with potential to balance ‐ pair. Herein, study designs synthesizes three non‐fused ring electron acceptors (NFREAs): 2T‐T‐EH , 2T‐T‐2EH 2T‐TT‐2EH by systematically regulating at size, number, position lateral alkyl chains. Introducing inner side chains result in twisted backbones, which elevated lowest unoccupied orbital (LUMO) energy levels, reduced loss, facilitating a higher . Single crystal analysis also reveals that π‐extending can effectively relieve congestion dual chains, leave more space terminal overlapping, promotes efficient charge transport enhancing Consequently, compromise between (0.916 V) (21.21 mA cm −2 is accomplished binary OSCs. The LUMO level provides serve third component ternary OSCs, achieving impressive power conversion (PCE) 19.07% D18:BTP‐eC9‐4F: ‐based device. These findings this suggest fine‐tuning π‐bridges simple method optimizing photovoltaic performance NFREAs, ensuring well‐balanced

Language: Английский

Citations

1
Research progress and application of high efficiency organic solar cells based on benzodithiophene donor materials DOI Creative Commons

Congqi Lin,

Ruixiang Peng, Jingyu Shi

et al.

Exploration, Journal Year: 2024, Volume and Issue: 4(4)

Published: Feb. 29, 2024

In recent decades, the demand for clean and renewable energy has grown increasingly urgent due to irreversible alteration of global climate change. As a result, organic solar cells (OSCs) have emerged as promising alternative address this issue. review, we summarize progress in molecular design strategies benzodithiophene (BDT)-based polymer small molecule donor materials since their birth, focusing on development main-chain engineering, side-chain engineering other unique paths. Up now, state-of-the-art power conversion efficiency (

Language: Английский

Citations

6