压力对有机半导体光发射和电荷传输特性的影响:一项计算研究
Yi Zeng1, Wen Shi2, Qian Peng3
1Key Laboratory of Cluster Science of Ministry of Education, Beijing Key laboratory of Photoelectronic/Electro-photonic Conversion Materials, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, China. xiaoyanzheng@bit.edu.cn.
Physical chemistry chemical physics : PCCP
|December 18, 2023
概括
外部压力通过扭曲分子结构,减少光,提高孔的移动性来改变有机半导体的特性. 这项研究揭示了设计先进有机电子材料的压力依赖机制.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 有机电子 有机电子
背景情况:
- 外部压力会影响有机半导体的性能.
- 压力对光物理和电荷传输的影响的微观机制尚未完全理解.
研究的目的:
- 系统地探索压力对光发射和电荷运输行为的影响.
- 阐明控制这些压力诱导变化的潜在微观机制.
主要方法:
- 使用了热振动相关函数与量子力学/分子力学 (QM/MM) 相结合.
- 完全采用量子电荷转移速率理论.
- 在0至4.38GPa的压力下研究的COTh.
主要成果:
- 加压诱导了COTh的分子内扭曲,导致蓝色转移的辐射.
- 光量子效率 (FQE) 降低是由于分子间电子能量转移率 (k_eet) 的主导增加,而不是内部转换率 (k_ic) 的下降.
- 由于增强的转移积分和减少的重组能量的压缩,COTh的孔移动性显著增加 (近一个数量级),表现出异构性.
结论:
- 在有机半导体中建立了外部压力,分子包装,发光和传输特性之间的系统关系.
- 提供了设计压力响应有机半导体的理论指导,以提高光电性能.
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