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对于模拟多共振热激活延迟光发射器的成本有效方法

Sanyam¹, Rudranarayan Khatua¹, Anirban Mondal¹

¹Department of Chemistry, Indian Institute of Technology Gandhinagar, Gandhinagar, Gujarat 382355, India.

Journal of chemical theory and computation

|December 14, 2023

概括

对于多共振热激活延迟光 (MR-TADF) 发射器的精确计算方法对于有机发光二极管至关重要. 这项研究验证了两个具有成本效益的量子力学技术,即STEOM-DLPNO-CCSD和TD-B2PLYP,用于预测MR-TADF属性.

科学领域:

计算化学是一种计算化学.
材料科学是一种材料科学.
有机电子学有机电子学

背景情况:

多共振热激活延迟光 (MR-TADF) 发射器为有机发光二极管 (OLED) 提供高效率和狭窄的光谱.
对MR-TADF激发状态的精确计算建模对于材料设计至关重要,但它面临着计算成本的挑战.
基于波函数的方法通常比依赖时间密度函数理论 (TD-DFT) 更好用于MR-TADF光物理,尽管成本更高.

研究的目的:

为了评估两个量子力学方法的性能,STEOM-DLPNO-CCSD和TD-B2PLYP,用于建模MR-TADF发射器.
评估这些方法在预测与OLED应用相关的关键光物理性质方面的准确性和成本效益.
建立可靠的计算工具,以加快新型MR-TADF材料的发现和开发.

主要方法:

采用基于高度相关的波函数的 STEOM-DLPNO-CCSD.
使用范围隔离的双混合动力密度功能TD-B2PLYP.
研究了各种MR-TADF分子的兴奋状态能量,单元-三元能量差距 (ΔE_ST) 和辐射/非辐射速率.

主要成果:

与实验数据相比,达到了 ΔE_ST 预测的 ~ 0.06 eV 的平均绝对偏差 (MAD).
这两种方法在S1和T1能量方面都显示出优越的MAD,而不是之前的SCS-CC2计算.
准确地捕获了MR-TADF发射器的短距离电荷传输特征和半最大 (FWHM) 的狭窄全宽.
与辐射率和非辐射率的实验测量结果有很好的一致性.

结论:

STEOM-DLPNO-CCSD和TD-B2PLYP是MR-TADF研究的准确和具有成本效益的计算工具.
这些方法可以显著减少对广泛实验室合成和表征的需求.
这些方法的实施将简化对OLED的潜在MR-TADF发射者的识别和评估.

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