基于机器学习和片段分子指纹的有机太阳能电池供体和非富勒烯受体设计

IF 6 3区 工程技术 Q2 ENERGY & FUELS
Solar RRL Pub Date : 2025-01-13 DOI:10.1002/solr.202400846
Cai-Rong Zhang, Rui Cao, Xiao-Meng Liu, Mei-Ling Zhang, Ji-Jun Gong, Zi-Jiang Liu, You-Zhi Wu, Hong-Shan Chen
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引用次数: 0

摘要

有机太阳能电池(OSCs)供体和受体材料的分子结构和性质决定了其光伏性能;然而,它们之间复杂的关系阻碍了盐盐材料的发展。为了研究这一点,我们构建了包含544对给体和非富勒烯受体对的数据库。基于最小环和分子单位的原理,数据库中的每个分子被切割成不同的片段并定义为一个新的分子指纹,其中每个比特对应分子中的一个片段号。据此,供体和受体的分子指纹长度分别为234位和723位。采用随机森林和极端树回归(ETR)对光伏参数进行预测,其中ETR预测效果最好。通过SHapley加性解释(SHAP)重要性分析,确定了8(10)个重要的供体(受体)片段。进一步,通过计算剪切片段与SHAP分析得到的重要片段的相似度,收集相似度超过0.6的片段,设计新分子。通过对收集到的片段进行组装,我们设计了21 168个D-π-A π型供体和1 156 400个A-π-D-π-A型非富勒烯受体,共产生24 478 675 200对供体-受体。根据训练后的ETR模型预测,功率转换效率最高可达13.2%。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Designing Donors and Nonfullerene Acceptors for Organic Solar Cells Assisted by Machine Learning and Fragment-Based Molecular Fingerprints

Designing Donors and Nonfullerene Acceptors for Organic Solar Cells Assisted by Machine Learning and Fragment-Based Molecular Fingerprints

The molecular structures and properties of donor and acceptor materials for organic solar cells (OSCs) determine their photovoltaic performance; however, the complex relationship between them has hindered the development of OSC materials. To study this, we constructed the database comprising 544 donor and non-fullerene acceptor pairs. Based on the principle of minimal rings and molecular units, each molecule in the database is cut into different fragments and defined as a new molecular fingerprint, where each bit corresponds to a fragment number in the molecule. Accordingly, the defined molecular fingerprint length is 234 and 723 bits for donors and acceptors, respectively. Random forest and extreme tree regression (ETR) are applied to predict the photovoltaic parameters, with ETR being the most effective. Through SHapley Additive exPlanations (SHAP) importance analysis, eight (10) important donor (acceptor) fragments are identified. Furthermore, by computing the cut fragment similarities with that of the important fragments obtained from SHAP analysis, fragments with similarity exceeding 0.6 are collected in order to design new molecules. By assembling the collected fragments, we designed 21 168 D-π-A-π-type donors and 1 156 400 A-π-D-π-A-type nonfullerene acceptors, generating 24 478 675 200 donor–acceptor pairs. Based on predictions using the trained ETR model, the highest power conversion efficiency reaches 13.2%.

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来源期刊
Solar RRL
Solar RRL Physics and Astronomy-Atomic and Molecular Physics, and Optics
CiteScore
12.10
自引率
6.30%
发文量
460
期刊介绍: Solar RRL, formerly known as Rapid Research Letters, has evolved to embrace a broader and more encompassing format. We publish Research Articles and Reviews covering all facets of solar energy conversion. This includes, but is not limited to, photovoltaics and solar cells (both established and emerging systems), as well as the development, characterization, and optimization of materials and devices. Additionally, we cover topics such as photovoltaic modules and systems, their installation and deployment, photocatalysis, solar fuels, photothermal and photoelectrochemical solar energy conversion, energy distribution, grid issues, and other relevant aspects. Join us in exploring the latest advancements in solar energy conversion research.
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