Interfacial Charge Transfer Influences Thin-Film Polymorphism

Fabio Calcinelli, Andreas Jeindl, Lukas Hörmann, Simian Ghan, Harald Oberhofer, Oliver Hofmann*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish
Pages (from-to)2868-2876
Number of pages9
JournalJournal of Physical Chemistry C
Issue number5
Publication statusPublished - 10 Feb 2022

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry

Fields of Expertise

  • Advanced Materials Science


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