电子局域化在铱增感染料磷光中的作用
Role of electronic localization in the phosphorescence of iridium sensitizing dyes
摘要：
本文对有机光电子器件中常用的三种铱染料Ir（ppy）3、FIrpic和PQIr进行了系统的研究。我们表明，电子相关性在确定这些系统中的激发态能量中起着至关重要的作用，由于本地化的电子在Ir d轨道上。电子本地化捕获的混合泛函内的时间相关的密度泛函理论（TDDFT）和Hubbard模型修正内的delta-SCF方法。对这两种方法的性能进行了比较研究，结果与实验结果吻合较好。Hubbard校正泛函提供了进一步的洞察本地化的电子和激发态的电荷转移字符。所获得的洞察力使我们能够评论设想的功能化策略，以提高这些系统的性能。补充讨论的增量SCF方法，以填补文献中的一些空白。
英文摘要：
In this work we present a systematic study of three representative iridium dyes, namely, Ir(ppy)3, FIrpic and PQIr, which are commonly used as sensitizers in organic optoelectronic devices. We show that electronic correlations play a crucial role in determining the excited-state energies in these systems, due to localization of electrons on Ir d orbitals. Electronic localization is captured by employing hybrid functionals within time-dependent density-functional theory (TDDFT) and with Hubbard-model corrections within the delta-SCF approach. The performance of both methods are studied comparatively and shown to be in good agreement with experiment. The Hubbard-corrected functionals provide further insight into the localization of electrons and on the charge-transfer character of excited-states. The gained insight allows us to comment on envisioned functionalization strategies to improve the performance of these systems. Complementary discussions on the delta-SCF method are also presented in order to fill some of the gaps in the literature.
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