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arXiv · 1306.4580

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
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Abstract

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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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. 2013-06-21. Space Charge Transfer in Hybrid Inorganic/Organic Systems. https://doi.org/10.1103/physrevlett.111.226802

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