在2D中介层电荷传输 化佩洛夫斯基特从第一原则
Wei Li1,2, Samuele Giannini2, Claudio Quarti2
1School of Chemistry and Materials Science, Hunan Agricultural University, Changsha 410128, China.
Journal of chemical theory and computation
|December 4, 2023
概括
在二维化化矿中,使用新的投影运营商透析方法建模电荷传输. 这种方法揭示了收费运营商与框架扭曲的强烈联系,显著影响了收费转移率.
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
- 计算化学的计算化学
背景情况:
- 二维 (2D) 化矿是光电子应用的有希望的材料.
- 了解电荷传输机制对于设备性能至关重要.
- 有机间隔器在调节电子性质方面发挥着关键作用.
研究的目的:
- 实施和应用一个多功能投影运营商对电子合积的计算.
- 在2D化 Perowskites中模拟跨有机间隔器的电荷传输.
- 调查结构扭曲和动态失调对费用转移率的影响.
主要方法:
- 投影-运营商的可视化方法.
- 电子合集成数的计算.
- 在分层周期系统中模拟电荷传输.
- 分析外平面电荷转移速率及其对基链长度的依赖.
主要成果:
- 电荷转移速率随着基链长度的增加而呈指数级下降.
- 计算速度范围从纳秒到毫秒,支持跳跃机制.
- 电荷载体强烈合到Pb-I框架扭曲.
- 包括非局部动态障碍增加了与静态结构相比的热平均介层速率数量级.
结论:
- 实施的形式主义提供了对有机间隔离子在垂直运输中的作用的全面洞察.
- 动态障碍显著提高2D化 PeroVskites中的电荷转移率.
- 这种方法可以扩展到 π 结合的间隔器,以实现潜在的更快的电荷转移.
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