Process Simulation - M3

The main goal of the following addressed topics is to understand the interfacial layer formed during the growth of materials as a function of their elaboration process parameters. The applied strategy is a bottom up multi-scale strategy where DFT data are used as input parameters in a kinetic Monte Carlo (kMC) methodology. The aim is to help experiments toward the elaboration of nanosctructured and tailored integrated materials, as a atomically precise technology.

A graphic interface has been also developed with the aim to provide a simulation platform for the deposition processes, as a user-friendly Technology Computer Aided Design tool, endowed with an atomistic granularity toward new Atomistic-TCAD.



  • Growth of Silica on Silicon substrate as a a thermal oxidation process.
    This work has been conducted by Nicolas Salles in the context of a Postdoctoral fellow (2013-2016).
    This work is conducted in the frame of a collaboration with Dr. Nicolas Richard from CEA-DAM, in Arpajon, France and with Pr. Normand Mousseau from the Université de Montréal, Québec, Canada.
    This work leads in a new methodological development where DFT code has been coupled to ARTn methodology. The results obtained with DFT/ARTn coupling applied to thermal silicon oxidation has been published in The Journal of Chemical Physics in 2017.


  • Growth of alumina on aluminum
    This work is conducted in the frame of collaboration with Dr. Dominique Costa, from Chimie-ParisTech, IRCP, in Paris, France.
    The coupling between DFT/ARTn will be used.


  • Formation of a Mg2Si silicide at the surface of silicon substrate
    This work is developed in close collaboration with Dr. Sébastien Vizzini from IM2NP, in Marseille, France.