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Laboratoire d’analyse et d’architecture des systèmes

Publications de l'équipe M3

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8documents trouvés

16457
01/03/2017

Dioxygen molecule adsorption and oxygen atom diffusion on clean and defective Aluminum (111) surface using first principles calculations

A.HEMERYCK, M.GUILTAT, M.BRUT, S.VIZZINI

M3, IM2NP

Revue Scientifique : Surface Science, Vol.657, pp.79-89, Mars 2017 , N° 16457

Lien : https://hal.archives-ouvertes.fr/hal-01407658

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Abstract

First principles calculations are conducted to investigate kinetic behavior of oxygen species at the surface of clean and defective Al(111) substrate. Oxygen island, aluminum vacancy, aluminum sub-vacancy, aluminum ad-atom and aluminum terraces defects are addressed. Adsorption of oxygen molecule is first performed on all these systems resulting in dissociated oxygen atoms in main cases. The obtained adsorbed configurations are then picked to study the behavior of atomic oxygen specie and get a detailed understanding on the effect of the local environment on the ability of the oxygen atom to diffuse on the surface. We pointed out that local environment impacts energetics of oxygen atom diffusion. Close packed oxygen island, sub-vacancy and ad-atoms favor oxygen atom stability and decrease mobility of oxygen atom on the surface, to be seen as surface area for further nucleation of oxygen island.

138449
16389
01/01/2017

Simulation of single particle displacement damage in silicon – Part II: Generation and long-time relaxation of damage structure

A.JAY, M.RAINE, N.RICHARD, N.MOUSSEAU, V.GOIFFON, A.HEMERYCK, P.MAGNAN

ISAE, CEA-DAM, UdeM, M3

Revue Scientifique : IEEE Transactions on Nuclear Science, Vol.64, N°1, pp.141-148, Janvier 2017 , N° 16389

Lien : https://hal.archives-ouvertes.fr/hal-01407740

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A statistical study of displacement cascades induced by silicon Primary Knock-on Atoms (PKA) in bulk silicon is performed by running a large number of molecular dynamics (MD) simulations. The choice of the PKA species and energy varying from 1 to 100 keV comes from a previous particle-matter simulation [1]. The electronic stopping power missing in standard MD simulations is here taken into account using the Two Temperature Model (TTM). This prevents from overestimating the number of created defects. The damaged atomic structures obtained after one nanosecond of MD simulation are not representative of what is observed in image sensors for example after several minutes. For this reason, the kinetic Activation Relaxation Technique (k-ART) is used in a second step, allowing to access longer simulation times of up to second. The obtained damaged structures can then be compared with experimental observations. Analyses reveal two possible links between the simulated structures and the measurements in solid-state image sensors. First, the cluster size distribution exhibits a shape similar to the measured exponential distribution of Dark Current (DC). Second, the temporal evolution of metastable atomic configurations resembles experimental DC-Random-Telegraph-Signals.

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16381
14/10/2016

Développement d’une plateforme de simulation atomistique pour les procédés en phase vapeur par une approche multi-niveaux : Application au dépôt de CuO sur Al(111)

M.GUILTAT

M3

Doctorat : Université de Toulouse III - Paul Sabatier, 14 Octobre 2016, 215p., Président: F.CRISTIANO, Rapporteurs: N.MOUSSEAU, D.COSTA, Examinateurs: N.RICHARD, S.VIZZINI, Directeurs de thèse: A.HEMERYCK , N° 16381

Lien : https://hal.laas.fr/tel-01483860

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Abstract

The aim of this thesis is to link materials microstructure and their macroscopic properties which are a very important technologic and scientific barrier, especially for material miniaturising, directly integrated and with improved specifications. Enabling this new material booming implies efforts in the development of new technological processes able to make mater deposition with atomic scale control. This can’t be done without a theoretical support in order to access to a fondamental understanding of material growth mechanisms. In this context, predictive modelling of deposition process is strategic, leading technologists toward advanced nanostructured materials conception. We choose the multi-scale approach to answer this problematic. First, an atomic scale study is done, using DFT, in order to measure local energies, mechanisms and structures. Then, those results are used as input parameters in a home made simulation tool using kinetic Monte Carlo. This tool is able to simulate systems with several tens of thousands atoms, during long simulation time, for low calculation time. The outputs are directly comparable to experimental data. In summary, we obtain an atomic grain texture tool, fitted with simulation platform, for an easy and intuitive use for the engineer. This tool is predictive and allows technologists to make predictive simulations, restricting cost and test in clean room. The aim is to set up a link between the atomic scale nanostructuration and the fabrication process, toward this user-friendly simulation platform. We suggest a model based on kinetic Monte Carlo, for the PVD deposition simulation of Al/CuO multilayered materials.

Résumé

Cette thèse a pour but d’établir le lien entre la microstructure des matériaux et leurs propriétés macroscopiques qui est un verrou technologique et scientifique important, dans un contexte de conception de matériaux miniaturisés, directement intégrés et aux performances améliorées. Pour permettre le plein essor de ces nouveaux matériaux, des efforts doivent notamment être fournis sur le développement de nouveaux procédés technologiques, capables de déposer la matière avec un contrôle à l’échelle atomique. Ceci ne peut se faire sans un accompagnement théorique pour accéder à une compréhension fondamentale des mécanismes gérant la croissance de ces matériaux. Dans ce contexte, la modélisation prédictive du procédé de dépôt s’avère stratégique pour guider les technologues vers la conception de matériaux nanostructurés avancés. Pour répondre au mieux à cette problématique, les travaux présentés dans cette thèse suivent une approche multi-niveaux. Dans un premier temps, une étude à l’échelle atomique avec des calculs DFT est faite, afin de relever des énergies, des mécanismes et des structures, localement. Ces résultats sont ensuite utilisés comme paramètres d’entrée dans un outil de simulation utilisant la méthodologie Monte Carlo cinétique, développé spécialement au cours de ces travaux. Cet outil permet de simuler des systèmes de plusieurs dizaines de milliers d’atomes sur des temps longs, pour des coûts en calculs faibles. Les résultats obtenus avec cet outil sont directement comparables avec des résultats expérimentaux. Nous avons donc un outil doté d’une granularité à l’échelle atomique équipé d’une plateforme de simulation pour permettre à l’ingénieur une utilisation simple et intuitive de celui-ci. Cet outil se veut prédictif et permettra ainsi au technologue de réaliser des simulations prédictives et par suite de limiter les coûts et les essais en salle blanche. L’objectif est d’établir un lien entre la nanostructuration à l’échelle atomique et le procédé de fabrication, à travers cette plateforme de simulation simple d’utilisation. Ici, nous proposons un modèle basé sur une méthodologie de type Monte Carlo cinétique pour simuler le dépôt PVD de matériaux multicouches Al/CuO.

Mots-Clés / Keywords
Intégration de matériaux; Croissance et nano-structuration; Modélisation multiniveaux; Calculs à l’échelle atomique; Monte Carlo cinétique; Plateforme de simulation pour les procédés de dépôt;

138113
16460
09/10/2016

Atomic scale modeling to understand how matter organizes during growth of ultrathin materials in close relation with elaboration process parameters: climbing the scales

A.HEMERYCK, M.GUILTAT, N.SALLES, N.RICHARD

M3, CEA-DAM

Manifestation avec acte : IEEE Nanotechnology Materials and Devices Conference ( IEEE NMDC ) 2016 du 09 octobre au 12 octobre 2016, Toulouse (France), Octobre 2016, 2p. , N° 16460

Lien : https://hal.archives-ouvertes.fr/hal-01407855

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A multi-levels modeling approach focusing on the elaboration of directly integrated materials is described. Atomic scale calculations are conducted to identify local mechanisms occurring during the growth of material and are then used to parameterize a macroscopic code, developed to simulate vapor like deposition process. The objective is to establish the link between the microstructure of materials and the way they are achieved, i.e. process parameters.

138454
16573
09/10/2016

Linking design of materials and technological process parameters for tailored integration in Microelectronics field: climbing the scales

A.HEMERYCK, M.GUILTAT, N.SALLES, N.RICHARD

M3, CEA-DAM

Manifestation avec acte : Multiscale Materials Modeling international conference ( MMM ) 2016 du 09 octobre au 14 octobre 2016, Dijon (France), Octobre 2016, 1p. , N° 16573

Lien : https://hal.archives-ouvertes.fr/hal-01407881

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Abstract

New advanced nanoscale-controlled materials could offer unique functionalities and improve their use in various areas such as the ultrathin films in nanotechnology. Increasing our knowledge and understanding of properties of directly integrated materials at an atomistic level and developing the means of predicting and controlling their structures and functions at the nanometre scale will help to push forward their tailored elaboration. Understanding how matter organizes at the atomic scale during deposition of ultrathin materials in close relation with elaboration process parameters is the addressed topic. It is then necessary to use simulation methods with different length and time scales in order to get a precise description of the physics and chemistry of phenomena but also an overlook on the growth of materials. In our approach, we propose a multilevel approach where modeling / simulation tools are used as a bottom up strategy from atomic scale to simulation platform development linking design and manufacturing. We propose a model based on a kinetic Monte Carlo (KMC) method to simulate growth of directly integrated materials to understand and evaluate the influence of experimental conditions on the nanostructuring and final performances of integrated nanomaterials with the aim to improve their integration into devices. Illustrations on growth of oxide layers under technological processes will be given, notably SiO2 growth through thermal oxidation and CuO growth on Al surface through PVD. This methodology offers the possibility to access to the exact structure of the material as a function of the manufacturing process and thus to access to the detailed composition, that depends on the conditions in which it was synthesized. We except to propose microscopic elements that could guide the technologist to improve processing and improve the properties of the operating material.

139456
16297
23/06/2016

Lab on chip for the enrichment, separation and characterization of DNA, and application to the detection of cancer biomarkers in blood plasma

R.MALBEC, P.JOSEPH, T.LEICHLE, M.BRUT, P.CORDELIER, A.BANCAUD

MILE, MEMS, M3, CRCT-INSERM

Manifestation sans acte : Annual Meeting of the GDR Micro et Nano Fluidique ( GDR MNF ) 2016 du 23 juin au 24 juin 2016, Paris (France), Juin 2016, 1p. , N° 16297

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16574
13/06/2016

Atomic scale investigation of local strain effect on the primary stages of silicon oxidation process using a coupling between Activation Relaxation Technique and first principles calculations

N.SALLES, N.RICHARD, N.MOUSSEAU, A.HEMERYCK

M3, CEA-DAM, UdeM

Manifestation avec acte : International symposium on SiO2, Advanced Dielectrics and related Devices ( SiO2 ) 2016 du 13 juin au 15 juin 2016, Nice (France), Juin 2016, 2p. , N° 16574

Lien : https://hal.archives-ouvertes.fr/hal-01407843

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Abstract

The SiO2/Si interface is still a crucial issue in silicon-based nanotechnology, since the electronic properties of achieved devices are directly dependent of the quality of this interface. In the context of extreme miniaturization, the control of nanoscale structure and defects formation during the elaboration process are thus major challenges for the microelectronics industry. Despite lot of experimental and theoretical studies dedicated to the Si oxidation, the growth process and interfacial layer formation remains elusive because of the complex oxide growth as a characteristic crystalline/amorphous transition occurs. In recent studies, the interfacial strain appears as being at the origin of the Si atom emission, creating defect and reactive site, that could enhance the oxidation process. In this paper, we focus on how the strain evolution drives the nanoscale mechanisms of the first steps of the oxidation process thanks to an atomic scale approach coupling Density Functional Theory Calculations and Activation Relaxation Technique-nouveau. The adsorption of oxygen molecules on a fully oxidized surface and resulting interfacial strain is described. Further activation barriers of interfacial atomic diffusion are also discussed, as primary clues of amorphisation and defects formation.

139458
16294
01/05/2016

A perfect wetting of Mg monolayer on Ag(111) under atomic scale investigation: First principles calculations, scanning tunneling microscopy, and Auger spectroscopy

A.MIGAOU, B.SARPI, M.GUILTAT, K.PAYEN, R.DAINECHE, G.LANDA, S.VIZZINI, A.HEMERYCK

MILE, IM2NP, M3

Revue Scientifique : The Journal of Chemical Physics, Vol.144, N°19, 194708p., Mai 2016 , N° 16294

Lien : https://hal.archives-ouvertes.fr/hal-01407766

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First principles calculations, scanning tunneling microscopy, and Auger spectroscopy experiments of the adsorption of Mg on Ag(111) substrate are conducted. This detailed study reveals that an atomic scale controlled deposition of a metallic Mg monolayer perfectly wets the silver substrate without any alloy formation at the interface at room temperature. A liquid-like behavior of the Mg species on the Ag substrate is highlighted as no dot formation is observed when coverage increases. Finally a layer-by-layer growth mode of Mg on Ag(111) can be predicted, thanks to density functional theory calculations as observed experimentally.

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