期刊
PHYSICAL REVIEW B
卷 87, 期 24, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.87.245412
关键词
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资金
- European PRACE project [2012071258]
- CEA Eurotalent program
- French Research Agency [ANR 2012-BS04 PANELS]
We study the neutral singlet excitations of the zinc-tetraphenylporphyrin and C-70-fullerene donor-acceptor complex within the many-body Green's-function GW and Bethe-Salpeter approaches. 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, which 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 a hybrid intramolecular and charge-transfer character, favoring the transition towards charge separation. Such findings, and the ability to describe accurately both low-lying and excited charge-transfer states, are important steps in the process of discriminating cold versus hot exciton dissociation processes.
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