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

doi:10.1103/PhysRevLett.111.226802

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 journal › Article › peer-review

Abstract

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 language	English
Article number	226802
Journal	Physical Review Letters
Volume	111
Issue number	22
DOIs	https://doi.org/10.1103/PhysRevLett.111.226802
Publication status	Published - 27 Nov 2013
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)

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title = "Space-charge transfer in hybrid inorganic-organic systems",

abstract = "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(000{\=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 hybrid inorganic-organic systems and important for device design.",

author = "Yong Xu and Hofmann, {Oliver T.} and Raphael Schlesinger and Stefanie Winkler and Johannes Frisch and Jens Niederhausen and Antje Vollmer and Sylke Blumstengel and Fritz Henneberger and Norbert Koch and Patrick Rinke and Matthias Scheffler",

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AU - Xu, Yong

AU - Hofmann, Oliver T.

AU - Schlesinger, Raphael

AU - Winkler, Stefanie

AU - Frisch, Johannes

AU - Niederhausen, Jens

AU - Vollmer, Antje

AU - Blumstengel, Sylke

AU - Henneberger, Fritz

AU - Koch, Norbert

AU - Rinke, Patrick

AU - Scheffler, Matthias

PY - 2013/11/27

Y1 - 2013/11/27

N2 - 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.

AB - 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.

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DO - 10.1103/PhysRevLett.111.226802

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JO - Physical Review Letters

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Space-charge transfer in hybrid inorganic-organic systems

Abstract

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