Space-Charge Transfer in Hybrid Inorganic-Organic Systems

作者：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

来源：Physical Review Letters, 2013, 111(22): 226802.

DOI：10.1103/PhysRevLett.111.226802

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 ZnOd000 (1) over bar 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.

• 出版日期2013-11-27