Thursday, June 20, 2013

1306.4580 (Yong Xu et al.)

Space Charge Transfer in Hybrid Inorganic/Organic Systems    [PDF]

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
We discuss density functional theory calculations of hybrid inorganic/organic systems (HIOS) 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 (F4TCNQ) on the ZnO(000$\bar{1}$) 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 HIOS and important for device design.
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