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Work function modification of the (111) gold surface covered by long alkanethiol-based self-assembled monolayers
Silvio Osella1, David Cornil, Jérôme Cornil
1Laboratory for Chemistry of Novel Materials, University of Mons, 20 Place du Parc, B-7000 Mons, Belgium. Jerome.Cornil@umons.ac.be.
Physical Chemistry Chemical Physics : PCCP
|January 4, 2014
Summary
Self-assembled monolayers on metal electrodes tune work function for organic devices. Fluorinated alkanethiols show significant work function shifts, with odd-even effects observed.
Area of Science:
- Materials Science
- Surface Chemistry
- Computational Chemistry
Background:
- Self-assembled monolayers (SAMs) on metal electrodes are crucial for modulating electronic properties in organic electronic devices.
- Work function modification of electrodes directly impacts charge injection efficiency, a key factor in device performance.
Purpose of the Study:
- To investigate the impact of molecular structure, specifically size and fluorination degree of alkanethiols, on the work function shift of gold (111) surfaces.
- To establish design rules for SAMs to control electrode work function for organic electronics.
Main Methods:
- Density Functional Theory (DFT) calculations were employed to model the adsorption of alkanethiol SAMs on a gold (111) surface.
- Systematic variation of alkanethiol chain length and degree of fluorination was performed.
Main Results:
- The introduction of a terminal fluoromethyl group on alkanethiols significantly altered the work function shift, including a sign reversal.
- Pronounced odd-even effects in work function modulation were observed, with distinct origins depending on chain length and fluorination.
Conclusions:
- Terminal fluorination is a key strategy for significant work function modulation using SAMs.
- Understanding odd-even effects in SAMs is critical for designing tailored interfaces in organic electronic devices.
