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H/F Modeling of defects at the interface layers in nanoscaled materials

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Français - Anglais

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General information

Reference : UPR8001-ANNHEM-003
Workplace : TOULOUSE
Date of publication : Friday, November 22, 2019
Scientific Responsible name : Anne HEMERYCK
Type of Contract : PhD Student contract / Thesis offer
Contract Period : 36 months
Start date of the thesis : 13 January 2020
Proportion of work : Full time
Remuneration : 2 135,00 € gross monthly

Description of the thesis topic

Multi-scale simulation must anticipate the problems of industrial materials by offering the opportunity to review different technological possibilities at lower cost, to help to understand, to optimize and design novel improved and tailored materials for dedicated applications. In microelectronics, TCAD (Technology Computer Aided Design) notably makes it possible to simulate the material manufacturing process thanks to the implementation of simple and long-known models. To take up the different challenges of nanoelectronics, it seems essential to introduce new tools based on predictive models endowed with an atomistic granularity, which is currently lacking from TCAD tools. Until now, there is no methodology at all that would allow to link processing conditions to the generation of defects in dielectrics which are ultimately responsible for the quality and reliability of nanoscaled electron devices.
To bring TCAD back on the quantitative prediction of reliability issues, the overall objective is to help the design of novel atomistic TCAD process (Kinetic Monte Carlo, KMC, and Lattice Kinetic Monte Carlo, LKMC) methodologies and models.
The main aim of the research project will be to computationally explore the structural, interfacial and electronic properties of defects in semiconducting materials. The research project will notably include studies of interfacial layer formation, focused on thermal oxidation (Si/SiO2) interface and silicidation processes (Ti on Si and SiGe). Defects diffusion and dopants segregation at the interface can also be considered. Computational methods will include DFT calculations and Activation relaxation technique simulations. This work will also require kMC development and/or machine-learning based potentials development.

Work Context

The position is based at the Laboratory of Analysis and Architecture of Systems (LAAS-CNRS) located in Toulouse, France belonging to the Team Multi levels Modeling of Materials (, in the MNBT Department (see:
PhD will benefit of the close collaborative network of the PI with Nicolas Richard from CEA in Arpajon, France, Layla Martin Samos in Trieste, Italy and Prof. Normand Mousseau in Montréal, Canada. Close discussions will be set in the frame of H2020-ICT European Project, with Group of Tibor Grasser in Wien, Austria and Antonino La Magna in Catania, Italy and also with industrial companies (STMicroelectronics, Crolles, France and Frauhofer, Germany).

Constraints and risks


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