Molecules with first excited singlet states lower in energy than the first excited triplet states were recently introduced as a new generation of organic emitters due to their potential for drastically reduced degradation and increased device lifetimes. However, systematic construction rules for these compounds were absent. Here, we introduce a bottom-up design procedure allowing us to uncover many new compound families and thousands of candidates with first excited singlet states lower in energy than the first excited triplet states.

中文翻译：

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第一激发单线态和三线态之间具有倒置间隙的有机分子的合理设计

具有比第一激发三重态能量低的第一激发单线态的分子最近被引入作为新一代有机发射体，因为它们具有大幅减少降解和增加器件寿命的潜力。然而，这些化合物缺乏系统的构建规则。在这里，我们引入了自下而上的设计程序，使我们能够发现许多新的化合物家族和数千种候选化合物，其第一激发单线态的能量低于第一激发三线态的能量。