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在P3HT/PCBM混合物中对电荷分离动力学和探头光谱学的Ab Initio研究

Takatoshi Fujita¹, Takeo Hoshi²

¹Institute for Quantum Life Science, National Institutes for Quantum Science and Technology, Chiba 263-8555, Japan.

The journal of physical chemistry. B

|August 28, 2023

概括

我们开发了一种计算方法来模拟分子材料中的兴奋状态动态和光谱信号. 这种方法揭示了电荷分离是如何发生的,并且可以使用探针光谱学观察,提供对材料行为的洞察.

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.
频谱学是一种光谱学.

背景情况:

了解激发状态动态对于设计先进材料至关重要.
时间分辨率光谱学提供了对超快速过程的见解,例如电荷分离.

研究的目的:

开发一种用于模拟激发状态动态和时间解析的光谱信号的计算方法.
将这种方法应用于研究P3HT/PCBM混合物中的电荷分离.
为了建立用于探测电荷载体动态的光谱签名.

主要方法:

一种自下而上的计算方法,基于初始激发状态计算.
基于碎片的GW近似和Bethe-Salpeter方程用于模型哈密尔顿式.
量子动力学的模拟和与探头短暂吸收光谱的比较.

主要成果:

电子孔分离能量和线性吸收光谱的阐明.
研究激子和电荷载体量子力学.
引入和验证探头兴奋状态吸收 (ESA) 异质性作为电荷分离的探头.

结论:

开发的计算方法准确地模拟了兴奋状态动态和光谱信号.
探头ESA异质动力学有效地探测电荷转移激发后的电荷分离.
这项工作提供了关联激发状态,动态和实验光谱学的基本理解.

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