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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin-orbit coupling
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Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin-orbit coupling

机译：用时间依赖性密度泛函理论预测磷光寿命和有机金属配合物的零场分裂，包括旋转轨道耦合

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摘要

The (photo)physical properties of organometallic complexes are crucially affected by relativistic effects. In a non- or scalar-relativistic picture, triplet states are threefold degenerate. Spin-orbit coupling lifts this degeneracy (zero-field splitting, ZFS) and enables phosphorescence from the three triplet-like states to the ground state. The fine structure and radiative lifetimes of phosphorescent organometallic complexes are important properties for designing efficient organic light-emitting diodes (OLEDs). Here we show that experimental ZFSs and phosphorescent lifetimes for a large variety of organometallic complexes are well reproduced by self-consistent spin-orbit coupling TDDFT (SOC-TDDFT) calculations with a continuum solvation model. By comparing with perturbative SOC-TDDFT and gas phase calculations, we find that both full spin-orbit and solvation effects are important for the predicted properties. SOC-TDDFT is thus shown to be a useful predictive tool for the rational design of phosphors in OLEDs and other optoelectronic devices.
机译：有机金属配合物的（Photo）物理性质主要受相对论效应的关键影响。在非或标量相同的图片中，三重态态是三倍退化。旋转轨道耦合抬起这种退化（零场分裂，ZFS），并使三个三重态状状态的磷光能够与地面状态。磷光有机金属配合物的精细结构和辐射寿命是设计高效有机发光二极管（OLED）的重要性质。在这里，我们表明，通过具有连续溶剂化模型的自我一致的旋转轨道耦合TDDFT（SOC-TDDFT）计算，实验ZFS和磷光寿命良好地再现。通过与扰动SOC-TDDFT和气相计算进行比较，我们发现全旋转轨道和溶剂化效果都对预测性质很重要。因此，SOC-TDDFT被证明是OLED和其他光电器件中的磷光体的合理设计的有用预测工具。

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    K. Mori; T. P. M. Goumans; E. van Lenthe;

  • 作者单位

    Ryoka Systems Inc. Science and Technology Systems Division Tokyo Skytree East Tower 1-1-2 Oshiage Sumida-ku Tokyo 131-0045 Japan.;

    Scientific Computing &

    Modelling NV Theoretical Chemistry Vrije Universiteit De Boelelaan 1083 1081 HV Amsterdam The Netherlands;

    Scientific Computing &

    Modelling NV Theoretical Chemistry Vrije Universiteit De Boelelaan 1083 1081 HV Amsterdam The Netherlands;

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  • 正文语种 eng
  • 中图分类 物理学;化学;
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