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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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Publication details

The article was received on 18 Nov 2009, accepted on 08 Feb 2010 and first published on 24 Feb 2010


Article type: Communication
DOI: 10.1039/B924306M
Citation: Phys. Chem. Chem. Phys., 2010,12, 4287-4290
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    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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