离解(化学)
激子
接受者
异质结
化学物理
化学
载流子
维数之咒
量子
物理
分子物理学
原子物理学
量子力学
物理化学
计算机科学
机器学习
摘要
In organic photovoltaic (OPV) systems, exciton dissociation and ultrafast charge separation at donor-acceptor heterojunctions both play a key role in controlling the efficiency of the conversion of excitation energy into free charge carriers. In this work, nonadiabatic dynamics simulations based on the quantum-classical Liouville equation, are employed to study the real-time dynamics of exciton dissociation and charge separation at a model donor-acceptor interface. Benchmark comparisons for a variety of low dimensional donor-acceptor chain models are performed to assess the accuracy of the quantum classical dynamics technique referred to as the forward-backward trajectory solution (FBTS). Although not always quantitative, the FBTS approach offers a reasonable balance between accuracy and computational cost. The short-time dynamics of exciton dissociation in related higher-dimensional lattice models for the interface are also investigated to assess the effect of the dimensionality on the first steps in the mechanism of charge carrier generation.
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