Ireland: PhD position in Ab-Initio Modelling of Rare Earth Oxide Deposition

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We have an opportunity for a student to pursue a Ph.D in Chemistry or
Physics in the Computational Modelling group at Tyndall National
Institute, starting any time from March 2006.

Whether mobile phones, laptops or flash memory sticks, all
electronic devices are becoming smaller and faster, and we are hitting
the performance limits for some of the component materials. In both
memory and logic devices, insulating silica layers must now be replaced
by a material with a higher dielectric constant (k). Chemistry and
materials science thus have an important role to play.

The oxides of the rare earths (La-Lu) are promising high-k
materials. Quite apart from their electrical properties however, they
can only be used in the electronics industry if they can be processed.
Typically, layers a few nanometres thin must be deposited evenly onto
the walls of trenches that are a micron deep. This level of control has
been achieved for other materials using a type of chemical vapour
deposition, but new precursor chemicals and processing conditions must
be researched before this method can be used for rare earth oxides.

In this project, we will model the surface reactions that underlie
the growth of rare earth oxide films. The properties of new precursor
molecules will be computed and related to the quality of the final
oxide films. The main computational tool will be Density Functional
Theory, using both cluster and periodic models. There will be close
interaction with experimental groups around Europe and within Tyndall.

Applications are invited from candidates with a high standard
bachelor’s or master’s degree (or equivalent) in chemistry, physics,
materials science or a cognate discipline, as well as an interest in
simulation and computation.

To apply, please send an email about yourself and your interests,
together with a CV, including the names of two referees, to Dr Simon
Elliott (


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