论文标题
通过电子结构图的新有机半导体的数据驱动设计
Data-Driven Design of a New Organic Semiconductor via an Electronic Structure Chart
论文作者
论文摘要
设计新材料的数据驱动方法正在发展速度，但有机晶体的进步很少。对于有机晶体，对于典型的基于回归的设计策略而言，仅从分子结构中预测固态电子特性是一项极其困难的任务。在本文中，我们提出了一种设计有机晶体的新策略，该策略规避了直接回归固态物理特性的需求。该策略的核心是电子结构图，这是一个有机晶体数据库的二维投影，其中每种材料都根据其固态电子特性的位置。我们通过识别一个新分子来说明这种策略，该分子预计将在晶体状态下显示靶向带隙和比平均波段曲率更好。该策略是第一种数据驱动的方法，可以根据真正的固态电子特性设计新分子，并且有可能加速有机电子及其他地区的突破。
Data-driven methodologies for designing new materials are developing apace, yet advances for organic crystals have been infrequent. For organic crystals, the need to predict solid-state electronic properties from molecular structure alone is an exceedingly difficult task for typical, regression-based design strategies. In this paper, we present a new strategy for designing organic crystals which circumvents the need to regress solid-state physical properties directly. At the core of this strategy is an electronic structure chart, a two-dimensional projection of an organic crystal database in which each material is positioned according to its solid-state electronic properties. We illustrate this strategy by identifying a new molecule which is predicted to show a targeted band gap and better-than-average band curvatures in the crystalline state. This strategy is the first data-driven method which can design new molecules on the basis of genuine solid-state electronic properties, and has potential to accelerate breakthroughs in the field of organic electronics and beyond.
