Space Charge Transfer in Hybrid Inorganic/Organic Systems

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(...

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Bibliographic Details
Published in:arXiv.org 2013-06
Main Authors: Xu, Yong, Hofmann, Oliver T, Schlesinger, Raphael, Winkler, Stefanie, Frisch, Johannes, Niederhausen, Jens, Vollmer, Antje, Blumstengel, Sylke, Henneberger, Fritz, Koch, Norbert, Rinke, Patrick, Scheffler, Matthias
Format: Article
Language:English
Subjects:
Charge transfer
Density functional theory
Doping
Electron transfer
Hybrid systems
Space charge
Tetracyanoquinodimethane
Zinc oxide
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.1306.4580