Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach
Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach
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DOI：
10.1038/nmat4717
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发表时间：
2016-10-01
期刊：
影响因子：
41.2
通讯作者：
Aspuru-Guzik, Alan
中科院分区：
文献类型：
--
作者：
Gomez-Bombarelli, Rafael;Aguilera-Iparraguirre, Jorge;Aspuru-Guzik, Alan
由于可用计算机时间的指数增长以及模拟和机器学习技术的不断改进，虚拟筛选正在成为分子发现的突破性工具。我们报道了一种集成了理论洞察、量子化学、化学信息学、机器学习、工业专业知识、有机合成、分子表征、器件制造和光电测试的有机功能材料设计过程。在探索了160万个分子的搜索空间，并使用含时密度泛函理论筛选了40多万个分子后，我们在可见光谱范围内识别了数千个有前途的新型有机发光二极管分子。我们的团队从这一组中合作选出了最好的候选人。实验确定的这些合成候选材料的外量子效率高达22%。
Virtual screening is becoming a ground-breaking tool for molecular discovery due to the exponential growth of available computer time and constant improvement of simulation and machine learning techniques. We report an integrated organic functional material design process that incorporates theoretical insight, quantum chemistry, cheminformatics, machine learning, industrial expertise, organic synthesis, molecular characterization, device fabrication and optoelectronic testing. After exploring a search space of 1.6 million molecules and screening over 400,000 of them using time-dependent density functional theory, we identified thousands of promising novel organic light-emitting diode molecules across the visible spectrum. Our team collaboratively selected the best candidates from this set. The experimentally determined external quantum efficiencies for these synthesized candidates were as large as 22%.