Theoretical study of epitaxial growth of graphene
Two-dimensional materials are of significant interest for many applications in nano-science. Graphene is the prototype of this material family. Its potential applications cover the fields of nanoelectronics but also the building block as a substrate for self-organization of nano-objects. Currently its optical and mechanical properties are more highlighted for application in the field of touchscreens. These advances are also based in part on the development of techniques for routine growth of large samples. The path of growth by chemical vapor deposition has shown great potential and already lead to monolayer graphene on square meters.

However, from the material point of view, the detail mechanisms are know to be sensitive to the properties of the underlying metallic substrate leading either to C dissolution or precipitation. The uniformity and the thickness of the resulting graphene sheets are directely connected to this growth mechanism.
The objective of this PhD program is to study by means of ab initio calculations these growth mechnisms as a function of the used metallic substrates (Cu, Ni, Ir). To achieve this the PhD candidate will use the ab initio based activation-relaxation technique we have just developed [1] to understand diffusion and relaxation mechanisms associated with defect diffusion, growth processes, and catalysis as well.
Ab initio simulations on massive parallel supercomputers, has become in the recent years, a powerful investigation tool widely used both for basic or applied research in the field of condensed matter. The BigDFT package, developed in the framework of an European project coordinated by L_Sim, is at present in its production version and is routinely used in hybrid and parallel computers. The proposed research is part of a basic research effort with a medium-term goal for the design of alternative materials.
[1] J. Chem. Phys. 135 , 034102 (2011)
The net salary is 1,500€ per month. The position is available for January 2012, applications should be send before end of September in order to apply a Nanoscience foundation grant. The applicant must have strong skills in quantum physics, atomistic simulations and solid state physics, licensed by a Master degree. Interested candidates should send curriculum vitae, list of publications and arrange for two to three references addressed to:
Dr. Pascal Pochet

http://inac.cea.fr/L_Sim/Qui/PPochet/