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.

Department dc:contributor.department

Chemistry and Biochemistry

Grantor dc:publisher

Georgia Institute of Technology

Year dc:date.issued

2012

Author dc:creator

• Wood, Christopher Alan

Advisor dc:contributor.advisor

• Brédas, Jean-Luc

Committee members dc:contributor.committeemember

• Bongiorno, Angelo
• Sherrill, David

• Density functional theory

Handle dc:identifier.uri

http://hdl.handle.net/1853/43584

OAI identifier oai:identifier

oai:repository.gatech.edu:1853/43584