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(0001ˉ) 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.
@article{arxiv.1306.4580,
title = {Space Charge Transfer in Hybrid Inorganic/Organic Systems},
author = {Yong Xu and Oliver T. Hofmann 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},
journal= {arXiv preprint arXiv:1306.4580},
year = {2013}
}