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Multiscale simulation of atomic displacements induced by radiations into materials employed in microelectronic applications

Thomas Jarrin 1
1 LAAS-M3 - Équipe Modélisation Multi-niveaux des Matériaux
LAAS - Laboratoire d'analyse et d'architecture des systèmes
Abstract : The development and usage of dedicated opto and microelectronic devices is an essential aspect of space and nuclear research and industries. However, in space and nuclear environments, devices are subject to intense flux of energetic particles jeopardizing their correct working by inducing the formation of free charges via ionization of materials as well as creation of crystalline defects following atomic displacements. The latter mechanism is the subject of the present PhD thesis. Atomic displacements are quite well known from a technological point of view. For example, it is acknowledged they are responsible for the drastic increase of dark current observed in image sensors, or for the loss of maximum output power of solar cells. Nonetheless, the fundamental physical origins of experimentally measured effects are still subject to debate. The difficulties encountered in the establishment of a clear link between the effects observed in technologies and the fundamental mechanisms are partly due to the very short (of the order of the femtosecond to the picosecond for an atomic collision for example) characteristic timescales of the dynamic process at stake. Indeed, experiments cannot cover dynamic process of so small characteristic times. This is the reason why, in this PhD thesis, we resort to numerical modelling to understand the links between basic physical mechanisms and deleterious effects witnessed in technologies and thus predict the response to atomic displacements effects of materials used in microelectronic applications. Aiming at this ultimate purpose, a multiscale simulation approach has been developed, allowing simulating the entire process of atomic displacements: particle-matter interactions with Monte Carlo techniques, collision cascades propagation using Molecular Dynamics, healing of the damaged structures with a kinetic- Monte Carlo code and finally the electronic characterization of defects thought to be responsible for devices degradation with ab initio methods. All the mentioned steps of this approach, except the last one, have been addressed in this thesis. In more details, lots of efforts have been undertaken to improve the models and methodologies employed in the second molecular dynamics step, regarding the stochastic aspects of cascades as well as the inclusion of electronic effects. Concerning this last aspect, a method based on ab initio Time-Dependent Density Function Theory calculations of electronic stopping power is employed. The results of the studies carried out with the objective of improving the second step of Molecular Dynamics are presented in this thesis. In addition, the three first steps of the global simulation approach are applied to Si, Ge and Si-Ge alloys, and obtained results are presented and discussed in the manuscript.
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Submitted on : Monday, May 9, 2022 - 6:58:21 PM
Last modification on : Wednesday, May 11, 2022 - 3:16:36 AM


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  • HAL Id : tel-03514466, version 2


Thomas Jarrin. Multiscale simulation of atomic displacements induced by radiations into materials employed in microelectronic applications. Micro and nanotechnologies/Microelectronics. Université Paul Sabatier - Toulouse III, 2021. English. ⟨NNT : 2021TOU30219⟩. ⟨tel-03514466v2⟩



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