虚拟筛选空穴传输，电子传输和主体层，以实现有效的OLED设计,Journal of Chemical Information and Modeling

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虚拟筛选空穴传输，电子传输和主体层，以实现有效的OLED设计
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2018-06-27 00:00:00 , DOI: 10.1021/acs.jcim.8b00044
Shao-Yu Lu ₁ , Sukrit Mukhopadhyay ₂ , Robert Froese ₂ , Paul M. Zimmerman ₁

Affiliation

OLED设备内能级的对齐对于实现高效率性能至关重要。在这项研究中，在固定的电极电势的约束下，发射层，电子传输层和空穴传输层是连续发展的。这种材料开发策略考虑了整个多层OLED器件，而不仅仅是单个组件。除了介绍该协议外，还对进化方法，遗传算法（GA）进行了详细评估，以提高其搜索3000万有机化合物库的效率。在优化各种GA参数和选择方法的基础上，发现具有高突变率的指数排序选择方案是快速识别大型化学空间中表现最佳的分子的首选方法。通过对OLED材料空间的搜索显示，基于吡啶的中心核和基于a啶的片段是常见电极材料的良好目标宿主分子。另外，在最佳的电子传输层材料中经常出现弱的供电子基团，例如基于萘和二甲苯的片段。基于三苯胺和a啶的片段，由于其强大的供电子特性，被发现是空穴传输层的良好候选者。通过对OLED材料空间的搜索显示，基于吡啶的中心核和基于a啶的片段是常见电极材料的良好目标宿主分子。另外，在最佳的电子传输层材料中经常出现弱的供电子基团，例如基于萘和二甲苯的片段。基于三苯胺和a啶的片段，由于其强大的供电子特性，被发现是空穴传输层的良好候选者。通过对OLED材料空间的搜索显示，基于吡啶的中心核和基于a啶的片段是常见电极材料的良好目标宿主分子。另外，在最佳的电子传输层材料中经常出现弱的供电子基团，例如基于萘和二甲苯的片段。基于三苯胺和a啶的片段，由于其强大的供电子特性，被发现是空穴传输层的良好候选者。

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Virtual Screening of Hole Transport, Electron Transport, and Host Layers for Effective OLED Design

The alignment of energy levels within an OLED device is paramount for high efficiency performance. In this study, the emissive, electron transport, and hole transport layers are consecutively evolved under the constraint of fixed electrode potentials. This materials development strategy takes into consideration the full multilayer OLED device, rather than just individual components. In addition to introducing this protocol, an evolutionary method, a genetic algorithm (GA), is evaluated in detail to increase its efficiency in searching through a library of 30 million organic compounds. On the basis of the optimization of the variety of GA parameters and selection methods, an exponential ranking selection protocol with a high mutation rate is found to be the preferred method for quickly identifying the top-performing molecules within the large chemical space. This search through OLED materials space shows that the pyridine-based central core with acridine-based fragments are good target host molecules for common electrode materials. Additionally, weak electron-donating groups, such as naphthalene- and xylene-based fragments, appear often in the optimal electron-transport layer materials. Triphenylamine- and acridine-based fragments, due to their strong electron-donating character, were found to be good candidates for the hole-transport layer.

更新日期：2018-06-27

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