An Intelligent, User-Inclusive Pipeline for Organic Semiconductor Design,Advanced Theory and Simulations

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An Intelligent, User-Inclusive Pipeline for Organic Semiconductor Design
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2023-05-23 , DOI: 10.1002/adts.202300159
Daniel M. Packwood ₁ , Yu Kaneko ₂ , Daiji Ikeda ₂ , Mitsuru Ohno ₂

Affiliation

Data-guided methodologies for designing new materials are developing apace, yet advances for organic crystals have been infrequent. For the case of organic crystals, data-guided design platforms involve two problems: the need to construct regression models that can predict solid-state properties from molecular structures alone and the vast number of molecular structures that satisfy a targeted solid-state property. In this paper, a new pipeline is presented for designing molecules with targeted solid-state electronic properties. Here, the first problem is overcome by means of a novel visualization method for band structure data, which allows the user to specify their design preferences and simplify the creation of the required regression models. The second problem is overcome by allowing for user intervention in the selection of the final molecule for subsequent synthesis. The effectiveness of this pipeline is demonstrated by using it to design a simple new molecule with a targeted bandgap and impressive band dispersion. This pipeline is the first data-guided method that can design new molecules on the basis of genuine solid-state electronic properties, and with its emphasis on user-inclusivity, it can easily be applied in collaborative or industry settings.

中文翻译：

用于有机半导体设计的智能、用户包容的管道

用于设计新材料的数据引导方法正在迅速发展，但有机晶体的进展却很少。对于有机晶体的情况，数据引导的设计平台涉及两个问题：需要构建可以仅根据分子结构预测固态特性的回归模型，以及满足目标固态特性的大量分子结构。在本文中，提出了一种用于设计具有目标固态电子特性的分子的新流程。在这里，第一个问题通过一种新颖的能带结构数据可视化方法得到解决，该方法允许用户指定他们的设计偏好并简化所需回归模型的创建。通过允许用户干预选择用于后续合成的最终分子来克服第二个问题。该管道的有效性通过使用它来设计具有目标带隙和令人印象深刻的带色散的简单新分子得到了证明。该管道是第一个数据引导方法，可以在真正的固态电子特性的基础上设计新分子，并且由于其强调用户包容性，因此可以轻松应用于协作或行业环境。

更新日期：2023-05-23

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