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Predicting Phosphorescence Quantum Yield for Pt(II)-Based OLED Emitters from Correlation Function Approach
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DOI：10.1021/acs.jpcc.9b02031.png)
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We report a new formulation for Golden Rule-based predictions of photoluminescence quantum yields (PLQY) of phosphorescent emitters containing a heavy element, and its implementation compatible with first-principles computation frameworks. The main components of PLQY (i.e., phosphorescent rate and intersystem crossing rate from the lowest triplet state to the ground singlet state) are obtained through correlation functions in time domain, and the relativistic effects are also considered using the relativistic effective core potentials. The spin-orbit coupling is treated in a perturbative manner to generate spin-orbit-corrected, two-component T-1 substates within single-excitation theory, where the electronic transition dipole moments and the non-Born-Oppenheimer coupling matrix elements to the S-0 state are computed. We applied this new approach to the photophysical properties of 34 Pt(II) complexes designed for the organic light-emitting diode (OLED) applications and observed a good agreement between predictions and experiments over diverse scaffolds. For the two representative complexes, further analysis on the nonradiative characteristics was performed based on the decomposition of the non-Born-Oppenheimer coupling into contributions from the nuclear vibrations and from the excited-state electronic structures.
Keyword:
EXCITED-STATE
RESPONSE PROPERTIES
ELECTRON-TRANSFER
FRANCK-CONDON
SPIN-ORBIT
COMPLEXES
ROTATION
DESIGN
DECAY
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3.2
论文数:
5.6W
被引数:
15.0W
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Self-assembly of five new organic–inorganic hybrids based on two new flexible tricationic templates基于两个新的柔性三阳离子模板的五个新的有机-无机杂化物的自组装
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Theories of phosphorescence in organo-transition metal complexes - From relativistic effects to simple models and design principles for organic light-emitting diodes有机过渡金属配合物中的磷光理论-从相对论效应到有机发光二极管的简单模型和设计原理
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