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- W3100781566 endingPage "1749883" @default.
- W3100781566 startingPage "1749883" @default.
- W3100781566 abstract "Hybrid interfaces formed by inorganic semiconductors and organic molecules are intriguing materials for opto-electronics. Interfacial charge transfer is primarily responsible for their peculiar electronic structure and optical response. Hence, it is essential to gain insight into this fundamental process also beyond the static picture. Ab initio methods based on real-time time-dependent density-functional theory coupled to the Ehrenfest molecular dynamics scheme are ideally suited for this problem. We investigate a laser-excited hybrid inorganic/organic interface formed by the electron acceptor molecule 2,3,5,6-tetrafluoro-7,7,8,8-tetracyano-quinodimethane (F4TCNQ) physisorbed on a hydrogenated silicon cluster, and we discuss the fundamental mechanisms of charge transfer in the ultrashort time window following the impulsive excitation. The considered interface is p-doped and exhibits charge transfer in the ground state. When it is excited by a resonant laser pulse, the charge transfer across the interface is additionally increased, but contrary to previous observations in all-organic donor/acceptor complexes, it is not further promoted by vibronic coupling. In the considered time window of 100 fs, the molecular vibrations are coupled to the electron dynamics and enhance intramolecular charge transfer. Our results highlight the complexity of the physics involved and demonstrate the ability of the adopted formalism to achieve a comprehensive understanding of ultrafast charge transfer in hybrid materials." @default.
- W3100781566 created "2020-11-23" @default.
- W3100781566 creator A5015671637 @default.
- W3100781566 creator A5037555984 @default.
- W3100781566 creator A5044337105 @default.
- W3100781566 creator A5049001654 @default.
- W3100781566 creator A5071565085 @default.
- W3100781566 creator A5091149531 @default.
- W3100781566 date "2020-01-01" @default.
- W3100781566 modified "2023-10-17" @default.
- W3100781566 title "Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface" @default.
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