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Interfacial charge transfer influences thin-film polymorphism

Title data

Calcinelli, Fabio ; Jeindl, Andreaa ; Hörmann, Lukas ; Ghan, Simiam ; Oberhofer, Harald ; Hofmann, Oliver T.:
Interfacial charge transfer influences thin-film polymorphism.
In: The Journal of Physical Chemistry C. Vol. 126 (2022) Issue 5 . - pp. 2868-2876.
ISSN 1932-7455
DOI: https://doi.org/10.1021/acs.jpcc.1c09986

Abstract in another language

The structure and chemical composition are the key parameters influencing the properties of organic thin films deposited on inorganic substrates. Such films often display structures that substantially differ from the bulk, and the substrate has a relevant influence on their polymorphism. In this work, we illuminate the role of the substrate by studying its influence on para-benzoquinone on two different substrates, Ag(111) and graphene. We employ a combination of first-principles calculations and machine learning to identify the energetically most favorable structures on both substrates and study their electronic properties. Our results indicate that for the first layer, similar structures are favorable for both substrates. For the second layer, we find two significantly different structures. Interestingly, graphene favors the one with less, while Ag favors the one with more electronic coupling. We explain this switch in stability as an effect of the different charge transfer on the two substrates.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics VII - Computational Materials Design (BayBatt)
Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics VII - Computational Materials Design (BayBatt) > Chair Theoretical Physics VII - Computational Materials Design (BayBatt) - Univ.-Prof. Dr. Harald Oberhofer
Research Institutions > Research Centres > Bayerisches Zentrum für Batterietechnik - BayBatt
Result of work at the UBT: No
DDC Subjects: 500 Science > 530 Physics
500 Science > 540 Chemistry
Date Deposited: 23 Mar 2022 10:10
Last Modified: 23 Mar 2022 10:10
URI: https://eref.uni-bayreuth.de/id/eprint/68979