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Space-Charge Transfer in Hybrid Inorganic-Organic Systems

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Xu,  Yong
Theory, Fritz Haber Institute, Max Planck Society;

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Hofmann,  Oliver T.
Theory, Fritz Haber Institute, Max Planck Society;

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Rinke,  Patrick
Theory, Fritz Haber Institute, Max Planck Society;

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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e226802.pdf
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Citation

Xu, Y., Hofmann, O. T., Schlesinger, R., Winkler, S., Frisch, J., Niederhausen, J., et al. (2013). Space-Charge Transfer in Hybrid Inorganic-Organic Systems. Physical Review Letters, 111(22): 226802. doi:10.1103/PhysRevLett.111.226802.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0014-B289-4
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(0001¯) 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.