Department of Chemistry , University of Michigan , 930 North University Avenue , Ann Arbor , Michigan 48109 , United States.
The Dow Chemical Company , Midland , Michigan 48674 , United States.
J Chem Inf Model. 2018 Dec 24;58(12):2440-2449. doi: 10.1021/acs.jcim.8b00044. Epub 2018 Jul 16.
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.
有机发光二极管（OLED）器件中能级的排列对于实现高效率性能至关重要。在本研究中，受固定电极电位的限制，发光层、电子传输层和空穴传输层依次演变。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。除了介绍这种方案外，详细评估了一种进化方法，即遗传算法（GA），以提高其在 3000 万种有机化合物库中搜索的效率。在优化 GA 参数和选择方法的多样性的基础上，发现具有高突变率的指数排序选择方案是快速识别大化学空间中表现最佳分子的首选方法。对 OLED 材料空间的搜索表明，带有吖啶片段的吡啶基中心核是常见电极材料的良好目标主体分子。此外，弱供电子基团，如萘和二甲苯片段，经常出现在最佳电子传输层材料中。三苯胺和吖啶片段由于其强供电子特性，被认为是空穴传输层的良好候选材料。
