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Anticorrelation between the Evolution of Molecular Dipole Moments and Induced Work Function Modifications.

ABSTRACT: We explore the limits of modifying metal work functions with large molecular dipoles by systematically increasing the dipole moment of archetype donor-acceptor molecules in self-assembled monolayers on gold. Contrary to intuition, we find that enhancing the dipoles leads to a reduction of the adsorption-induced change of the work function. Using atomistic simulations, we show that large dipoles imply electronic localization and level shifts that drive the interface into a thermodynamically unstable situation and trigger compensating charge reorganizations working against the molecular dipoles. Under certain circumstances, these are even found to overcompensate the effect that increasing the dipoles has for the work function.

SUBMITTER: Egger DA

PROVIDER: S-EPMC3805562 | biostudies-literature | 2013 Oct

REPOSITORIES: biostudies-literature

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Anticorrelation between the Evolution of Molecular Dipole Moments and Induced Work Function Modifications.

Egger David A DA Zojer Egbert E

The journal of physical chemistry letters 20130926 20

We explore the limits of modifying metal work functions with large molecular dipoles by systematically increasing the dipole moment of archetype donor-acceptor molecules in self-assembled monolayers on gold. Contrary to intuition, we find that enhancing the dipoles leads to a reduction of the adsorption-induced change of the work function. Using atomistic simulations, we show that large dipoles imply electronic localization and level shifts that drive the interface into a thermodynamically unsta ...[more]

PMID: 24163725

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