Binding Modes of Fluorinated Benzylphosphonic Acids on the Polar ZnO Surface and Impact on Work Function
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- 作者：Christopher Wood ; Hong Li ; Paul Winget ; Jean-Luc Br茅das
- 刊名：The Journal of Physical Chemistry C
- 出版年：2012
- 出版时间：September 13, 2012
- 年：2012
- 卷：116
- 期：36
- 页码：19125-19133
- 全文大小：407K
- 年卷期：v.116,no.36(September 13, 2012)
- ISSN：1932-7455
文摘
The interfaces formed between a zinc-terminated polar zinc oxide (0002) surface and a series of chemisorbed fluorinated benzylphosphonic acids have been studied at the density functional theory level. The results indicate that there occur substantial changes in the adsorption energy and surface work function whether the binding mode is bidentate or tridentate. Also, the trends and magnitude of the various factors that determine the total modifications in work function markedly vary between the two binding modes. We have also calculated the oxygen core-level binding energy shifts of the PO3 moiety with respect to the oxygen atoms in bulk ZnO; good agreement is obtained between the calculated values of the core-level binding energy shifts for the tridentate binding mode and available X-ray photoelectron spectroscopy data.