在有机供体-接受体系统中对电荷分离进行表面跳跃模拟
Zhen Sun1,2, Sheng Li1,2, Shijie Xie3
1Department of Physics, Zhejiang Normal University, Jinhua 321004, China. zhensun@zjnu.edu.cn.
Physical chemistry chemical physics : PCCP
|September 23, 2023
概括
有机太阳能电池中的电荷分离是使用表面跳跃来模拟的. 有效的电荷分离发生在放松之前,由带偏移驱动,并受到电场的影响.
科学领域:
- 有机电子学有机电子学
- 太阳能光伏发电是如何实现的
- 计算化学是一种计算化学.
背景情况:
- 电荷分离对于有机太阳能电池效率至关重要.
- 了解刺激子解离机制是关键.
- 模拟提供了对复杂分子过程的洞察力.
研究的目的:
- 在模型有机供体-接受体系统中模拟电荷分离.
- 调查影响电荷分离产量的因素.
- 探索外部电场的作用.
主要方法:
- 表面跳跃方法. 表面跳跃方法.
- 巴黎人 - 巴尔人 (PPP) 汉密尔顿人.
- 配置交互单元 (CIS) 的近似值.
主要成果:
- 模拟了从供体到受体链的电子转移,形成极子对.
- 在系统放松到最低激发状态之前观察到的完全电荷分离.
- 电荷分离的产量很大程度上取决于捐赠器-接受器带偏移,少于光激发能.
结论:
- 带偏移是该系统中电荷分离的主要驱动因素.
- 外部电场显著影响免费发电.
- 模拟方法为研究有机光伏过程提供了有价值的工具.
更多相关视频
11:44Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
Published on: October 18, 2018
26.6K
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
5.7K
相关概念视频
01:32Chemiosmosis
99.2K
Oxidative phosphorylation is a highly efficient process that generates large amounts of adenosine triphosphate (ATP), the basic unit of energy that drives many cellular processes. Oxidative phosphorylation involves two processes— the electron transport chain and chemiosmosis.
Electron Transport Chain
The electron transport chain involves a series of protein complexes on the inner mitochondrial membrane that undergo a series of redox reactions. At the end of this chain, the electrons...
Electron Transport Chain
The electron transport chain involves a series of protein complexes on the inner mitochondrial membrane that undergo a series of redox reactions. At the end of this chain, the electrons...
99.2K
01:26Photochemical Electrocyclic Reactions: Stereochemistry
1.9K
The absorption of UV–visible light by conjugated systems causes the promotion of an electron from the ground state to the excited state. Consequently, photochemical electrocyclic reactions proceed via the excited-state HOMO rather than the ground-state HOMO. Since the ground- and excited-state HOMOs have different symmetries, the stereochemical outcome of electrocyclic reactions depends on the mode of activation; i.e., thermal or photochemical.
Selection Rules: Photochemical Activation
Selection Rules: Photochemical Activation
1.9K