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Issue 17, 2010
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Is there a Au–S bond dipole in self-assembled monolayers on gold?

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Abstract

Self-assembled monolayers (SAMs) of functionalized thiols are widely used in organic (opto)electronic devices to tune the work function, Φ, of noble-metal electrodes and, thereby, to optimize the barriers for charge-carrier injection. The achievable Φ values not only depend on the intrinsic molecular dipole moment of the thiols but, importantly, also on the bond dipole at the Au–S interface. Here, on the basis of extensive density-functional theory calculations, we clarify the ongoing controversy regarding the existence, the magnitude, and the nature of that bond dipole.

Graphical abstract: Is there a Au–S bond dipole in self-assembled monolayers on gold?

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Supplementary files

Article information


Submitted
18 Nov 2009
Accepted
08 Feb 2010
First published
24 Feb 2010

Phys. Chem. Chem. Phys., 2010,12, 4287-4290
Article type
Communication

Is there a Au–S bond dipole in self-assembled monolayers on gold?

L. Wang, G. M. Rangger, Z. Ma, Q. Li, Z. Shuai, E. Zojer and G. Heimel, Phys. Chem. Chem. Phys., 2010, 12, 4287
DOI: 10.1039/B924306M

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