Impact of Surface Defects on the Charge Transfer at Inorganic/Organic Interfaces

Publikation: Beitrag in einer FachzeitschriftArtikelForschungBegutachtung

Abstract

Present models for the level alignment at inorganic/organic interfaces mostly consider ideal metallic or insulating substrates, neglecting surface defects. In this work, we use hybrid density functional theory to determine the impact of such defects on the interfacial charge transfer, using the adsorption of tetrafluoro-1,4-benzoquinone on Cu and defect-free as well as defective Cu 2 O as an example. The defects act as reaction centers and qualitatively change the way substrate and adsorbate interact, resulting in notable charge transfer where idealized models would predict none. Focusing on the impact of this defect-mediated charge transfer on several relevant observables, we discuss how it would affect the experimental studies of (defective) inorganic/organic interfaces.

Originalspracheenglisch
Seiten (von - bis)7118-7124
Seitenumfang7
FachzeitschriftJournal of Physical Chemistry C
Jahrgang123
Ausgabenummer12
DOIs
PublikationsstatusVeröffentlicht - 28 Mär 2019

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Surface defects
surface defects
Charge transfer
charge transfer
Defects
defects
quinones
Substrates
Adsorbates
Density functional theory
alignment
density functional theory
Adsorption
adsorption

ASJC Scopus subject areas

  • !!Electronic, Optical and Magnetic Materials
  • !!Energy(all)
  • !!Physical and Theoretical Chemistry
  • !!Surfaces, Coatings and Films

Dies zitieren

Impact of Surface Defects on the Charge Transfer at Inorganic/Organic Interfaces. / Wruss, Elisabeth; Hörmann, Lukas; Hofmann, Oliver T.

in: Journal of Physical Chemistry C, Jahrgang 123, Nr. 12, 28.03.2019, S. 7118-7124.

Publikation: Beitrag in einer FachzeitschriftArtikelForschungBegutachtung

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