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.
Highlights
Hybrid inorganic-organic systems (HIOS) have already been applied inelectronics, including solar cells [1], laser diodes [2], light emitting diodes [3], or sensors [4]
For the example of tetrafluoro-tetracyanoquinodimethane on the ZnOð0001"Þ surface we show that the adsorption energy and electron transfer depend strongly on the ZnO doping
We show that the doping in HIOS quantitatively affects interface properties such as the adsorption energy and electron transfer, or even qualitatively changes the energy-level alignment at the interface
Summary
Hybrid inorganic-organic systems (HIOS) have already been applied in (opto)electronics, including solar cells [1], laser diodes [2], light emitting diodes [3], or sensors [4]. Hofmann,1 Raphael Schlesinger,2 Stefanie Winkler,3 Johannes Frisch,2 Jens Niederhausen,2 Antje Vollmer,3 Sylke Blumstengel,2 Fritz Henneberger,2 Norbert Koch,2,3 Patrick Rinke,1 and Matthias Scheffler1 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.
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
