富勒烯-卟啉复合物的共振热电荷转移激发：多体Bethe-Salpeter研究
Resonant hot charge-transfer excitations in fullerene-porphyrin complexes: a many-body Bethe-Salpeter study
摘要：
我们在多体格林函数GW和Bethe-Salpeter方法中研究了四苯基锌卟啉和C70富勒烯给体-受体复合物的中性单重态激发。最低的跃迁是供体和受体之间的电荷转移激发，其能量与最近的约束密度泛函理论计算非常一致。除了最低的电荷转移状态，其中的能量可以确定与简单的静电模型，我们验证，Bethe-Salpeter方法提供了完整的激发光谱。我们的证据存在的热电子空穴状态，这是共振的能量与最低的供体分子内激发，并显示出混合分子内和电荷转移的字符，有利于向电荷分离的过渡。这些研究结果支持最近提出的方案，通过离域热电荷转移态在供体-受体界面的电荷分离。
英文摘要：
We study within the many-body Green's function GW and Bethe-Salpeter approaches the neutral singlet excitations of the zinctetraphenylporphyrin and C70 fullerene donor-acceptor complex. The lowest transition is a charge-transfer excitation between the donor and the acceptor with an energy in excellent agreement with recent constrained density functional theory calculations. Beyond the lowest charge-transfer state, of which the energy can be determined with simple electrostatic models that we validate, the Bethe-Salpeter approach provides the full excitation spectrum. We evidence the existence of hot electron-hole states which are resonant in energy with the lowest donor intramolecular excitation and show an hybrid intramolecular and charge-transfer character, favouring the transition towards charge separation. These findings support the recently proposed scenario for charge separation at donor-acceptor interfaces through delocalized hot charge-transfer states.
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