Space-charge transfer in hybrid inorganic-organic systems

Yong Xu*, Oliver T. Hofmann, Raphael Schlesinger, Stefanie Winkler, Johannes Frisch, Jens Niederhausen, Antje Vollmer, Sylke Blumstengel, Fritz Henneberger, Norbert Koch, Patrick Rinke, Matthias Scheffler

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


We discuss density functional theory calculations of hybrid inorganic-organic systems that explicitly include the global effects of doping (i.e., position of the Fermi level) and the formation of a space-charge layer. For the example of tetrafluoro-tetracyanoquinodimethane on the ZnO(0001̄) surface we show that the adsorption energy and electron transfer depend strongly on the ZnO doping. The associated work function changes are large, for which the formation of space-charge layers is the main driving force. The prominent doping effects are expected to be quite general for charge-transfer interfaces in hybrid inorganic-organic systems and important for device design.

Original languageEnglish
Article number226802
JournalPhysical Review Letters
Issue number22
Publication statusPublished - 27 Nov 2013
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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