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Space-charge transfer in hybrid inorganic-organic systems
Yong Xu1, Oliver T Hofmann1, Raphael Schlesinger2
1Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195 Berlin, Germany.
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(0001[over ¯]) 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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