光激发有机异质结中超快光物理路径的确定
Identification of Ultrafast Photophysical Pathways in Photoexcited Organic Heterojunctions
摘要：
本文用全量子方法研究了施主/受主异质结模型中光激发后亚皮秒时间尺度上激子的解离和电荷分离。高于LUMO受体轨道，这是积极的供体LUMO轨道对齐参与超快界面动力学，通过创建光子吸收电荷桥接状态，其中电荷是空间分离的，可以直接光激发。随着单粒子共振所带来的状态，两粒子（激子）混合引起的电荷离域的桥态。桥态开辟了许多间接连接初始施主态与空间分离电荷态的电子物理路径，并与施主态流形内的有效渐进去激发竞争。这些电物理途径的多样性和效率取决于许多因素，例如激子态的精确能量对准、激发的中心频率以及载流子-声子相互作用的强度。
英文摘要：
The exciton dissociation and charge separation occurring on subpicosecond time scales following the photoexcitation are studied in a model donor/acceptor heterojunction using a fully quantum approach. Higher-than-LUMO acceptor orbitals which are energetically aligned with the donor LUMO orbital participate in the ultrafast interfacial dynamics by creating photon-absorbing charge-bridging states in which charges are spatially separated and which can be directly photoexcited. Along with the states brought about by single-particle resonances, the two-particle (exciton) mixing gives rise to bridge states in which charges are delocalized. Bridge states open up a number of photophysical pathways that indirectly connect the initial donor states with states of spatially separated charges and compete with the efficient progressive deexcitation within the manifold of donor states. The diversity and efficiency of these photophysical pathways depend on a number of factors, such as the precise energy alignment of exciton states, the central frequency of the excitation, and the strength of carrier-phonon interaction.
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