DSM : Thesis SL-DSM-15-0321

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Research field

Solid state physics, surfaces and interfaces / Solid state physics, chemistry and nanosciences

Title

Theoretical study of graphene-like materials

Abstract

Two-dimensional materials are of significant interest for many applications in nano-science. Graphene is the prototype of this material family. It's potential applications cover the fields of nano-electronics but also the building block as a substrate for self-organization of nano-objects. However the absence of gap in raw graphene limit its potential applications for making transistors logic field effect. 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. Recently these CVD methods have been used to grow new two-dimensional materials (MoS2, and others). The proposed research is part of a basic research effort with a medium-term goal for the design of alternative sp2-materials. In close collaboration (NEEL and PFNC) with experiments the PhD candidate will apply state of the art simulation techniques in order to guide and/or support the design of these new materials. It includes the use of Density Functional Theory in order to assess stable phases and their properties. Kinetics will be also considered using ab-intio based Potential Energy Surface methodologies as well as Kinetic Monte Carlo in collaboration with University of Montreal. The guideline of our approach and further references can be found here: http://inac.cea.fr/L_Sim/Highlight-Sp2.en.html



The attendee will have the possibility to develop experience in ab initio simulations on massive parallel supercomputers, which is a powerful investigation tool widely used both for basic or applied research in the field of condensed matter.

Location

Institut nanosciences et cryogénie
Service de Physique des Matériaux et Microstructures
Laboratoire de Simulation Atomistique
Centre : Grenoble
Starting date : 01/10/2015

Contact person

Luigi GENOVESE
CEA / DSM/INAC/SP2M/L_Sim
17 av des Martyrs 38054 Grenoble FRANCE
Phone : 04 38 78 07 45

More about

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

University / Graduate School

Grenoble I (UJF)
Ecole Doctorale de Physique de Grenoble

Thesis supervisor

Pascal POCHET
CEA / DSM/INAC/SP2M/L_Sim
17 rue des Martyrs


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