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  Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface

Jacobs, M., Krumland, J., Valencia, A. M., Wang, H., Rossi, M., & Cocchi, C. (2020). Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface. Advances in Physics: X, 5(1): 1749883. doi:10.1080/23746149.2020.1749883.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-F699-9 Version Permalink: http://hdl.handle.net/21.11116/0000-0007-0A73-D
Genre: Journal Article

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13.4.2020_Ultrafast .pdf (Publisher version), 3MB
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13.4.2020_Ultrafast .pdf
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This is an Open Access article distributed under the terms of the Creative Commons Attribution-NonCommercial License, which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.
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2020
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https://arxiv.org/abs/2003.12325 (Preprint)
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 Creators:
Jacobs, M.1, Author
Krumland, J.1, Author
Valencia, A. M.1, Author
Wang, H.2, Author
Rossi, M.2, 3, Author              
Cocchi, C.1, Author
Affiliations:
1Physics Department and IRIS Adlershof, Humboldt-Universität Zu Berlin, ou_persistent22              
2Fritz Haber Institute of the Max Planck Society, ou_persistent22              
3Simulations from Ab Initio Approaches, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_3185035              

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 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.

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Language(s): eng - English
 Dates: 2019-12-122020-03-272020-04-10
 Publication Status: Published online
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 Rev. Type: Peer
 Identifiers: arXiv: 2003.12325
DOI: 10.1080/23746149.2020.1749883
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Title: Advances in Physics: X
  Abbreviation : Adv. Phys. X
Source Genre: Journal
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Publ. Info: Abingdon, UK : Taylor & Francis
Pages: - Volume / Issue: 5 (1) Sequence Number: 1749883 Start / End Page: - Identifier: ISSN: 2374-6149
CoNE: https://pure.mpg.de/cone/journals/resource/2374-6149