Electrostatically Designing Materials and Interfaces DOI Creative Commons
Egbert Zojer

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

Published: Aug. 28, 2024

Abstract Collective electrostatic effects arise from the superposition of potentials periodically arranged (di)polar entities and are known to crucially impact electronic structures hybrid interfaces. Here, it is discussed, how they can be used outside beaten paths materials design for realizing systems with advanced sometimes unprecedented properties. The versatility approach demonstrated by applying not only metal‐organic interfaces adsorbed (complex) monolayers, but also inter‐layer in van der Waals heterostructures, polar frameworks (MOFs), cylindrical pores covalent organic (COFs). presented ideas straightforward simulate especially their experimental implementation has been amply demonstrated. For needed building blocks available, while required assembly approaches just being developed. Conversely, MOFs necessary growth techniques exist, more work on linker molecules required. Finally, COF exist that contain decorated groups, these groups largely ignored so far. All this suggest dawn age currently experienced potential breakthroughs lying ahead.

Language: Английский

Electrostatic force promoted intermolecular stacking of polymer donors toward 19.4% efficiency binary organic solar cells DOI Creative Commons

Zirui Gan,

Liang Wang,

Jinlong Cai

et al.

Nature Communications, Journal Year: 2023, Volume and Issue: 14(1)

Published: Oct. 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

Language: Английский

Citations

97
The Quest for Air Stability in Organic Semiconductors DOI Creative Commons
Cindy G. Tang,

Kunqi Hou,

Wei Lin Leong

et al.

Chemistry of Materials, Journal Year: 2023, Volume and Issue: 36(1), P. 28 - 53

Published: Dec. 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.

Language: Английский

Citations

23
Synergy Effect of Symmetry-Breaking and End-Group Engineering Enables 16.06% Efficiency for All-Small-Molecule Organic Solar Cells DOI

Qian Wang,

Xu Zhang, Yawei Miao

et al.

ACS Materials Letters, Journal Year: 2024, Volume and Issue: 6(2), P. 713 - 719

Published: Jan. 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

Language: Английский

Citations

9
Development of Organic Semiconductor Materials for Organic Solar Cells via the Integration of Computational Quantum Chemistry and AI-Powered Machine Learning DOI

Shafidah Shafian,

Faizus Salehin, Sojeong Lee

et al.

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

Published: Jan. 13, 2025

Language: Английский

Citations

1
Emerging Trends in Bioinspired Superhydrophobic and Superoleophobic Sustainable Surfaces DOI Creative Commons

Cerys M. Cormican,

Sinem Bektaş,

Francisco J. Martín‐Martínez

et al.

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

Published: Feb. 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.

Language: Английский

Citations

1
Methods and applications of machine learning in computational design of optoelectronic semiconductors DOI Open Access
Xiaoyu Yang, Kun Zhou, Xin He

et al.

Science China Materials, Journal Year: 2024, Volume and Issue: 67(4), P. 1042 - 1081

Published: March 19, 2024

Language: Английский

Citations

8
Charge carrier trapping in organic semiconductors: Origins, impact and strategies for mitigation DOI

Farah Hannan Abd Nasir,

Kai Lin Woon

Synthetic Metals, Journal Year: 2024, Volume and Issue: 307, P. 117661 - 117661

Published: May 28, 2024

Language: Английский

Citations

5
CRISPR/Cas12a coupled with In2O3/multiwalled carbon nanotube/PTCDA-EDA-DAP modified electrode self-powered photoelectrochemical assay for EBV-DNA DOI
Xiaoyu Wang,

Hongqing Qin,

Yu‐Xi Sun

et al.

Sensors and Actuators B Chemical, Journal Year: 2024, Volume and Issue: 418, P. 136274 - 136274

Published: July 9, 2024

Language: Английский

Citations

5
Machine learning-assisted performance prediction and molecular design of all-small-molecule organic solar cells based on the Y6 acceptor DOI
Qiming Zhao,

Yuqing Shan,

Hu Zhou

et al.

Solar Energy, Journal Year: 2023, Volume and Issue: 265, P. 112115 - 112115

Published: Oct. 16, 2023

Language: Английский

Citations

11
Accessing the electronic structure of liquid crystalline semiconductors with bottom-up electronic coarse-graining DOI Creative Commons
Chun-I Wang, J. Charlie Maier, Nicholas E. Jackson

et al.

Chemical Science, Journal Year: 2024, Volume and Issue: 15(22), P. 8390 - 8403

Published: Jan. 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.

Language: Английский

Citations

4