期刊
PHYSICAL REVIEW B
卷 79, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.165306
关键词
adsorption; charge exchange; copper; density functional theory; gold; organic compounds; silver; ultraviolet photoelectron spectra; work function
资金
- European Commission project IControl [EC-STREP-033197]
- Marie-Curie program under the INSANE project [021511]
Metal work-function modification with the help of organic acceptors is an efficient tool to significantly enhance the performance of modern state-of-the-art organic molecular electronic devices. Here, the prototypical organic acceptor 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane, F4TCNQ, is characterized on Ag(111), Au(111), and Cu(111) metal surfaces by means of density-functional theory calculations. Particular attention is paid to charge-transfer processes at the metal-organic interface; a subtle balance between charge forward and backward donations in combination with a strong adsorption-induced geometry change are found to be responsible for the observed increase in the system work function. A larger effect is obtained for the metals with larger initial work function. Interestingly, this results in similar charge-injection barriers from the substrate metal into an organic semiconductor deposited on top of the F4TCNQ layer. The impact of the F4TCNQ packing density of the electronic properties of the interface is also addressed. Comparing the calculated energy-level alignments and work-function modifications to experimental data from ultraviolet photoelectron spectroscopy yields good agreement between experiments and simulations.
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