Issue 45, 2013

Effects of atomic scale roughness at metal/insulator interfaces on metal work function

Abstract

We evaluate the performance of different van der Waals (vdW) corrected density functional theory (DFT) methods in predicting the structure of perfect interfaces between the LiF(001), MgO(001), NiO(001) films on the Ag(001) surface and the resulting work function shift of Ag(001). The results demonstrate that including the van der Waals interaction is important for obtaining accurate interface structures and the metal work function shift. The work function shift results from a subtle interplay of several effects strongly affected by even small changes in the interface geometry. This makes the accuracy of theoretical methods insufficient for predicting the shift values better than within 0.2 eV. Most of the existing van der Waals corrected functionals are not particularly suited for studying metal/insulator interfaces. The lack of accurate experimental data on the interface geometries and surface rumpling of insulators hampers the calibration of existing and novel density functionals.

Graphical abstract: Effects of atomic scale roughness at metal/insulator interfaces on metal work function

Article information

Article type
Paper
Submitted
23 Aug 2013
Accepted
26 Sep 2013
First published
26 Sep 2013
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2013,15, 19615-19624

Effects of atomic scale roughness at metal/insulator interfaces on metal work function

S. Ling, M. B. Watkins and A. L. Shluger, Phys. Chem. Chem. Phys., 2013, 15, 19615 DOI: 10.1039/C3CP53590H

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