Journal of Materials Chemistry C, Год журнала: 2024, Номер 12(46), С. 18886 - 18892
Опубликована: Янв. 1, 2024
We systematically evaluate computed excitation energies, oscillator strengths, and exciton reorganization energies by fitting experimental absorption spectra of 71 molecules.
Язык: Английский
Nature Communications, Год журнала: 2023, Номер 14(1)
Опубликована: Окт. 9, 2023
Conjugated polymers are generally featured with low structural order due to their aromatic and irregular units, which limits light absorption charge mobility in organic solar cells. In this work, we report a conjugated molecule INMB-F that can act as molecular bridge via electrostatic force enhance the intermolecular stacking of BDT-based polymer donors toward efficient stable Molecular dynamics simulations synchrotron X-ray measurements reveal electronegative adsorb on electropositive main chain increase donor-donor interactions, leading enhanced shortened π-π distance consequently transport ability. Casting non-fullerene acceptor layer top modified donor fabricate cells layer-by-layer deposition evidences significant power conversion efficiency boosts range photovoltaic systems. A 19.4% (certified 18.96%) is realized PM6/L8-BO binary devices, one highest reported efficiencies material system. The by also leads six-fold enhancement operational stability
Язык: Английский
Процитировано
101
Chemistry of Materials, Год журнала: 2023, Номер 36(1), С. 28 - 53
Опубликована: Дек. 18, 2023
Organic semiconductors (OSCs) have emerged as promising materials for a variety of organic electronic devices due to their unique combination electrical conductivity, mechanical flexibility, and processability. Despite significant advancements in the performance functionalities devices, widespread adoption stems from challenges long-term operational stability sensitivity moisture oxygen ambient air. Although several reviews respective fields highlight role molecular structure optimizing device performance, unified picture achieve air these is still lacking. To this end, review provides an in-depth thermodynamic consideration redox reactions involving species pristine or doped OSCs that limit corresponding This also explores recent both polymer dopant design rationalizes commonalities drive development air-stable conducting polymers various applications. The insights presented contribute understanding critical played by realization reliable commercially viable devices.
Язык: Английский
Процитировано
25
Advanced Materials, Год журнала: 2025, Номер unknown
Опубликована: Фев. 18, 2025
Abstract Inspired by nature's ability to master materials for performance and sustainability, biomimicry has enabled the creation of bioinspired structural color, superadhesion, hydrophobicity hydrophilicity, among many others. This review summarizes emerging trends in novel sustainable fluorocarbon‐free designs creating superhydrophobic superoleophobic surfaces. It discusses methods, challenges, future directions, alongside impact computational modeling artificial intelligence accelerating experimental development more surface materials. While significant progress is made materials, surfaces remain a challenge. However, bioinspiration techniques supported platforms are paving way new renewable biodegradable repellent that meet environmental standards without sacrificing performance. Nevertheless, despite concerns, policies, several still continue apply fluorination other environmentally harmful achieve required standard repellency. As discussed this critical review, paradigm integrates advanced characterization, nanotechnology, additive manufacturing, modeling, coming, generate with tailored superhydrophobicity superoleophobicity while adhering standards.
Язык: Английский
Процитировано
2
ACS Applied Energy Materials, Год журнала: 2025, Номер unknown
Опубликована: Янв. 13, 2025
Язык: Английский
Процитировано
1
ACS Materials Letters, Год журнала: 2024, Номер 6(2), С. 713 - 719
Опубликована: Янв. 25, 2024
Molecular innovation is an urgent necessity to realize efficient all-small-molecule organic solar cells (ASM-OSCs). Asymmetric strategy and end-group engineering have been widely utilized for photovoltaic materials with great success. However, the synergistic effect of asymmetric combined on blend film morphology performance remains insufficiently explored. In this vein, two small molecule donors thiophene/thiazolyl side chains different end-groups 3-(2-ethylhexyl)-2-thioxo-4-thiazolidinone (Reh) cyanoacetic acid esters (CA), W2-CA W2-Reh, were designed gain insight into effects symmetry-breaking engineering. Compared exhibits a preferable face-on orientation good bicontinuous phase-separated morphology, which benefit improving carrier mobility ensuring high-efficiency charge transfer pathway in blended films. 16.06% power conversion efficiency (PCE) achieved W2-CA-based ASM-OSCs, one highest efficiencies reported up now binary ASM-OSCs. A promising avenue donor design provided achieve
Язык: Английский
Процитировано
9
Science China Materials, Год журнала: 2024, Номер 67(4), С. 1042 - 1081
Опубликована: Март 19, 2024
Язык: Английский
Процитировано
8
InfoMat, Год журнала: 2025, Номер unknown
Опубликована: Фев. 24, 2025
Abstract Since its emergence in 2009, perovskite photovoltaic technology has achieved remarkable progress, with efficiencies soaring from 3.8% to over 26%. Despite these advancements, challenges such as long‐term material and device stability remain. Addressing requires reproducible, user‐independent laboratory processes intelligent experimental preselection. Traditional trial‐and‐error methods manual analysis are inefficient urgently need advanced strategies. Automated acceleration platforms have transformed this field by improving efficiency, minimizing errors, ensuring consistency. This review summarizes recent developments machine learning‐driven automation for photovoltaics, a focus on application new transport discovery, composition screening, preparation optimization. Furthermore, the introduces concept of self‐driven Autonomous Material Device Acceleration Platforms (AMADAP) discusses potential it may face. approach streamlines entire process, discovery performance improvement, ultimately accelerating development emerging technologies. image
Язык: Английский
Процитировано
1
Synthetic Metals, Год журнала: 2024, Номер 307, С. 117661 - 117661
Опубликована: Май 28, 2024
Язык: Английский
Процитировано
6
Sensors and Actuators B Chemical, Год журнала: 2024, Номер 418, С. 136274 - 136274
Опубликована: Июль 9, 2024
Язык: Английский
Процитировано
6
Chemical Science, Год журнала: 2024, Номер 15(22), С. 8390 - 8403
Опубликована: Янв. 1, 2024
Understanding the relationship between multiscale morphology and electronic structure is a grand challenge for semiconducting soft materials. Computational studies aimed at characterizing these relationships require complex integration of quantum-chemical (QC) calculations, all-atom coarse-grained (CG) molecular dynamics simulations, back-mapping approaches. However, methods pose substantial computational challenges that limit their application to requisite length scales material morphologies. Here, we demonstrate bottom-up coarse-graining (ECG) morphology-dependent in liquid-crystal-forming semiconductor, 2-(4-methoxyphenyl)-7-octyl-benzothienobenzothiophene (BTBT). ECG applied construct density functional theory (DFT)-accurate valence band Hamiltonians isotropic smectic liquid crystal (LC) phases using only CG representation BTBT. By bypassing atomistic resolution its prohibitive costs, enables first calculations dependence charge carriers across LC ∼20 nm scale, with robust statistical sampling. Kinetic Monte Carlo (kMC) simulations reveal strong on zero-field mobility among different as well presence two-molecule act traps hinder transport. We leverage results further evaluate feasibility developing mesoscopic, field-based models future works. The fully approach property predictions semiconductors opens new direction designing processes materials characteristic scales.
Язык: Английский
Процитировано
4