Charge Transfer into Organic Thin Films: A Deeper Insight through Machine‐Learning‐Assisted Structure Search

Abstract: Density functional theory calculations are combined with machine learning to investigate the coverage‐dependent charge transfer at the tetracyanoethylene/Cu (111) hybrid organic/inorganic interface. The study finds two different monolayer phases, which exhibit a qualitatively different charge‐transfer behavior. Our results refute previous theories of long‐range charge transfer to molecules not in direct contact with the surface. Instead, they demonstrate that experimental evidence supports our hypothesis of a coverage‐dependent structural reorientation of the first monolayer. Such phase transitions at interfaces may be more common than currently envisioned, beckoning a thorough reevaluation of organic/inorganic interfaces.

Object Details

• Location: Deutsche Nationalbibliothek Frankfurt am Main
• Extent: Online-Ressource
• Language: Englisch

References and Relationships

• Bibliographic citation: Charge Transfer into Organic Thin Films: A Deeper Insight through Machine‐Learning‐Assisted Structure Search ; volume:7 ; number:15 ; year:2020 ; extent:7 ; Advanced science ; 7, Heft 15 (2020) (gesamt 7)

Contributors, Places and Time

• Creator: Egger, Alexander T. ; Hörmann, Lukas ; Jeindl, Andreas ; Scherbela, Michael ; Obersteiner, Veronika ; Todorović, Milica ; Rinke, Patrick ; Hofmann, Oliver T.

Further information

• DOI: 10.1002/advs.202000992
• URN: urn:nbn:de:101:1-2022062706543427961032
• Rights: Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
• Last update: 15.08.2025, 7:27 AM CEST