Machine Learning-Assisted Polymer Design for Improving the Performance of Non-Fullerene Organic Solar Cells

Article Nanoscience & Nanotechnology

Pronounced Backbone Coplanarization by p-Extension in a Sterically Hindered Conjugated Polymer System Leads to Higher Photovoltaic Performance in Non-Fullerene Solar Cells

Naoya Nakao et al.

Summary: The study found that achieving a balance between the backbone order and solubility of pi-conjugated polymers through careful molecular design can lead to higher photovoltaic performance in organic solar cells.

ACS APPLIED MATERIALS & INTERFACES (2021)

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Article Chemistry, Medicinal

Transfer Learned Designer Polymers For Organic Solar Cells

Joydeep Munshi et al.

Summary: Recent progress in machine learning accelerated materials discovery, using SMILES molecular fingerprints to describe chemical structures, has facilitated the discovery of novel polymer repeat units with potentially high PCE for OPV devices.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)

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Article Chemistry, Multidisciplinary

Organic Photovoltaics: Understanding the Preaggregation of Polymer Donors in Solution and Its Morphological Impact

Tonghui Wang et al.

Summary: This study uses thermodynamic analysis, molecular dynamics simulations, and density functional theory calculations to establish the χ value as a useful figure of merit for evaluating the extent of polymer aggregation in solution, and explores how intermolecular interactions between polymers and solvents contribute to the variations in χ values. By examining four representative polymer donors in solution, the research provides a detailed description of the relationships among intermolecular interactions, polymer solution aggregation, and morphological features of the active layers with χ as a robust bridge.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

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Article Chemistry, Multidisciplinary

Experiment-Oriented Machine Learning of Polymer:Non-Fullerene Organic Solar Cells

Kakaraparthi Kranthiraja et al.

Summary: This study demonstrates the efficient use of machine learning for the development of organic photovoltaics, achieving high correlation coefficients for polymer and non-fullerene small molecule acceptor OPVs and virtual screening of numerous conjugated polymers. The results show the potential for ML in predicting and optimizing the performance of OPVs with a relatively small number of experimental data points.

ADVANCED FUNCTIONAL MATERIALS (2021)

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Article Chemistry, Physical

Machine Learning-Assisted Development of Organic Solar Cell Materials: Issues, Analyses, and Outlooks

Yuta Miyake et al.

Summary: This paper introduces the role of nonfullerene as an electron acceptor in improving the efficiency of organic photovoltaic devices, as well as the application of machine learning in accelerating material design and process optimization. The study shows that utilizing experimental data sets to assist machine learning can effectively boost OPV research.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

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Article Chemistry, Physical

Simultaneous Optimization of Donor/Acceptor Pairs and Device Specifications for Nonfullerene Organic Solar Cells Using a QSPR Model with Morphological Descriptors

Yaping Wen et al.

Summary: A new framework for simultaneously optimizing D/A molecule pairs and device specifications of OSCs is proposed through machine learning, demonstrating the potential to accelerate the improvement of OSC efficiencies.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

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Article Chemistry, Multidisciplinary

High-efficiency organic solar cells prepared using a halogen-free solution process

Febrian Tri Adhi Wibowo et al.

Summary: In this study, a 16.04% OPV device processed under halogen-free conditions is developed, achieving a comparable performance with state-of-the-art devices based on a conventional halogenated process. The new active-blend system used in this device demonstrates significantly higher power conversion efficiency compared to devices processed with halogen-free methods.

CELL REPORTS PHYSICAL SCIENCE (2021)

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Article Materials Science, Multidisciplinary

Impact of Sequential Fluorination of Donor and/or Acceptor Polymers on the Efficiency and Morphology of All-Polymer Solar Cells

Kakaraparthi Kranthiraja et al.

Summary: The introduction of fluorine atoms on donor and acceptor polymers in all-polymer solar cells significantly influences the power conversion efficiency and charge transport properties. Furthermore, the sequential fluorination impacts the compatibility and orientation of polymer blends, highlighting its importance in structure-property relationships of all-PSCs.

ACS APPLIED POLYMER MATERIALS (2021)

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Article Chemistry, Physical

All-polymer solar cells with efficiency approaching 16% enabled using a dithieno[3′,2′:3,4;2′′,3′′:5,6]benzo[1,2-c][1,2,5]thiadiazole (fDTBT)-based polymer donor

Tao Jia et al.

Summary: This study designed a series of large-bandgap polymer donors and validated their device performances in all-polymer solar cells by combining them with a polymer acceptor, achieving high efficiency with a maximum of 15.8%. The systems showed more efficient charge transfer and less charge recombination as the energy-level offsets increased, leading to improved short-circuit current density, fill factors, and power conversion efficiency.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Multidisciplinary

An unfused-ring acceptor with high side-chain economy enabling 11.17% as-cast organic solar cells

Fuqiang Du et al.

Summary: The article discusses the importance of side-chain engineering on nonfullerene acceptors (NFAs) for optimizing their solubility and crystallinity in order to achieve high-performance organic solar cells (OSCs). The use of 7H-dibenzo[c,g]carbazole (DCB) as an electron-donating core in designing unfused-ring acceptors (UFAs) with low weight ratios of side chains is highlighted. The resulting DCB-4F material exhibits higher solubility and promising efficiency in OSCs when compared to traditional analogues, showing potential for achieving highly efficient as-cast OSCs.

MATERIALS HORIZONS (2021)

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Review Materials Science, Multidisciplinary

Wide bandgap polymer donors for high efficiency non-fullerene acceptor based organic solar cells

Keqiang He et al.

Summary: This review discusses the top-performing wide bandgap polymer donors that have been developed to match the three most representative narrow bandgap NFAs, in terms of their structural design, fine-tuning of their optoelectronic properties, and control of the morphology and crystallinity of their blends with NFAs.

MATERIALS ADVANCES (2021)

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Article Physics, Applied

A high throughput molecular screening for organic electronics via machine learning: present status and perspective

Akinori Saeki et al.

JAPANESE JOURNAL OF APPLIED PHYSICS (2020)

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Review Materials Science, Multidisciplinary

PBDB-T and its derivatives: A family of polymer donors enables over 17% efficiency in organic photovoltaics

Zhong Zheng et al.

MATERIALS TODAY (2020)

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Article Materials Science, Multidisciplinary

Robust random forest based non-fullerene organic solar cells efficiency prediction

Min-Hsuan Lee

ORGANIC ELECTRONICS (2020)

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Review Materials Science, Multidisciplinary

Benzodithiophenedione-based polymers: recent advances in organic photovoltaics

Bing Zheng et al.

NPG ASIA MATERIALS (2020)

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Article Chemistry, Physical

New Phase for Organic Solar Cell Research: Emergence of Y-Series Electron Acceptors and Their Perspectives

Shuixing Li et al.

ACS ENERGY LETTERS (2020)

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Article Chemistry, Physical

Machine learning for accelerating the discovery of high-performance donor/acceptor pairs in non-fullerene organic solar cells

Yao Wu et al.

NPJ COMPUTATIONAL MATERIALS (2020)

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Article Chemistry, Physical

Optimization Requirements of Efficient Polythiophene:Nonfullerene Organic Solar Cells

Ziqi Liang et al.

JOULE (2020)

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Article Chemistry, Physical

Effect of Increasing the Descriptor Set on Machine Learning Prediction of Small Molecule-Based Organic Solar Cells

Zhi-Wen Zhao et al.

CHEMISTRY OF MATERIALS (2020)

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Review Chemistry, Physical

Nonfullerene Acceptors: A Renaissance in Organic Photovoltaics?

Paul Meredith et al.

ADVANCED ENERGY MATERIALS (2020)

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Review Polymer Science

Evaluation-oriented exploration of photo energy conversion systems: from fundamental optoelectronics and material screening to the combination with data science

Akinori Saeki

POLYMER JOURNAL (2020)

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Article Chemistry, Physical

A Generally Applicable Approach Using Sequential Deposition to Enable Highly Efficient Organic Solar Cells

Huiting Fu et al.

SMALL METHODS (2020)

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Article Nanoscience & Nanotechnology

Optimization of the Bulk Heterojunction of All-Small-Molecule Organic Photovoltaics Using Design of Experiment and Machine Learning Approaches

Aaron Kirkey et al.

ACS APPLIED MATERIALS & INTERFACES (2020)

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Review Chemistry, Multidisciplinary

Polymer Donors for High-Performance Non-Fullerene Organic Solar Cells

Huiting Fu et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)

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Article Chemistry, Physical

Insights from Machine Learning Techniques for Predicting the Efficiency of Fullerene Derivatives-Based Ternary Organic Solar Cells at Ternary Blend Design

Min-Hsuan Lee

ADVANCED ENERGY MATERIALS (2019)

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Article Chemistry, Physical

Concurrent Optimization of Organic Donor-Acceptor Pairs through Machine Learning

Daniele Padula et al.

ADVANCED ENERGY MATERIALS (2019)

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Article Nanoscience & Nanotechnology

Effect of Solvent Additives on the Morphology and Device Performance of Printed Nonfullerene Acceptor Based Organic Solar Cells

Kerstin S. Wienhold et al.

ACS APPLIED MATERIALS & INTERFACES (2019)

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Article Chemistry, Physical

Unraveling Correlations between Molecular Properties and Device Parameters of Organic Solar Cells Using Machine Learning

Harikrishna Sahu et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

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Article Chemistry, Multidisciplinary

Combining electronic and structural features in machine learning models to predict organic solar cells properties

Daniele Padula et al.

MATERIALS HORIZONS (2019)

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Article Chemistry, Physical

Single-Junction Organic Solar Cell with over 15% Efficiency Using Fused-Ring Acceptor with Electron-Deficient Core

Jun Yuan et al.

JOULE (2019)

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Article Chemistry, Multidisciplinary

How To Optimize Materials and Devices via Design of Experiments and Machine Learning: Demonstration Using Organic Photovoltaics

Bing Cao et al.

ACS NANO (2018)

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Review Chemistry, Multidisciplinary

Nonfullerene Acceptor Molecules for Bulk Heterojunction Organic Solar Cells

Guangye Zhang et al.

CHEMICAL REVIEWS (2018)

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Article Chemistry, Physical

Computer-Aided Screening of Conjugated Polymers for Organic Solar Cell: Classification by Random Forest

Shinji Nagasawa et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

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Quantitative relations between interaction parameter, miscibility and function in organic solar cells

Long Ye et al.

NATURE MATERIALS (2018)

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NATURE REVIEWS MATERIALS (2018)

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Automatic High-Throughput Screening Scheme for Organic Photovoltaics: Estimating the Orbital Energies of Polymers from Oligomers and Evaluating the Photovoltaic Characteristics

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Molecular Optimization Enables over 13% Efficiency in Organic Solar Cells

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Polymer Informatics: Opportunities and Challenges

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Molecular Design of Benzodithiophene-Based Organic Photovoltaic Materials

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Non-Fullerene Polymer Solar Cells Based on Alkylthio and Fluorine Substituted 2D-Conjugated Polymers Reach 9.5% Efficiency

Haijun Bin et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

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Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

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NATURE MATERIALS (2016)

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Controlling additive behavior to reveal an alternative morphology formation mechanism in polymer : fullerene bulk-heterojunctions

Nusret S. Gueldal et al.

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A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials

Edward O. Pyzer-Knapp et al.

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Recent Advances in Bulk Heterojunction Polymer Solar Cells

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Synergistic Effect of Fluorination on Molecular Energy Level Modulation in Highly Efficient Photovoltaic Polymers

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Efficient Computational Screening of Organic Polymer Photovoltaics

Ilana Y. Kanal et al.

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The high-throughput highway to computational materials design

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NATURE MATERIALS (2013)

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A Versatile Approach to Organic Photovoltaics Evaluation Using White Light Pulse and Microwave Conductivity

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Article Chemistry, Multidisciplinary

Replacing Alkoxy Groups with Alkylthienyl Groups: A Feasible Approach To Improve the Properties of Photovoltaic Polymers

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ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2011)

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Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

Roberto Olivares-Amaya et al.

ENERGY & ENVIRONMENTAL SCIENCE (2011)

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The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

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Fluorine Substituted Conjugated Polymer of Medium Band Gap Yields 7% Efficiency in Polymer-Fullerene Solar Cells

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Machine Learning-Assisted Polymer Design for Improving the Performance of Non-Fullerene Organic Solar Cells

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