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Theoretical investigation of polar zinc oxide surface modification via phosphonic acid self-assembled monolayers

The interface of a zinc-terminated polar zinc oxide surface (0002) with a series of chemisorbed fluorinated benzylphosphonic acids has been studied using density functional theory. The calculations indicate that there is a substantial change in the binding energies and work function modification depending on the binding motif. The results also indicate that there is a pronounced difference in the magnitude and trends of the factors determining the total change in work function. The oxygen core-level binding shifts have been calculated and compared to available experimental data.

Identiferoai:union.ndltd.org:GATECH/oai:smartech.gatech.edu:1853/43584
Date17 January 2012
CreatorsWood, Christopher Alan
PublisherGeorgia Institute of Technology
Source SetsGeorgia Tech Electronic Thesis and Dissertation Archive
Detected LanguageEnglish
TypeThesis

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