2024

Journal articles

Julien Parize, Thomas Jarrin, Antoine Fées, Damien Lambert, Antoine Jay, et al.. Comparative study of collision cascades and resulting displacement damage in GaN, Si and Ge. IEEE Transactions on Nuclear Science, In press, ⟨10.1109/tns.2024.3380674⟩. ⟨hal-04542795⟩

2023

Journal articles

Damien Lambert, Julien Parize, Nicolas Richard, Mélanie Raine, Olivier Duhamel, et al.. Neutron displacement damage cross-section in GaN: numerical evaluations and differences with Si. IEEE Transactions on Nuclear Science, 2023, 70 (8), pp.1870 - 1877. ⟨10.1109/TNS.2023.3265463⟩. ⟨hal-04074966⟩

Antoine Jay, Normand Mousseau, Nicolas Salles, Miha Gunde, Matic Poberžnik, et al.. Caractériser les cinétiques des diffusions atomiques - ART : l’explorateur de surfaces d’énergie potentielle. Les Techniques de l'Ingenieur, 2023, ⟨10.51257/a-v1-re192⟩. ⟨hal-04467976⟩

Nicolas Richard, Damien Lambert, Neil Rostand, J. Lomonaco, Julien Parize, et al.. Simulation multiéchelle pour la microélectronique sous radiation : du matériau au circuit. Chocs, 2023, 53, pp.15. ⟨hal-04486870⟩

Matic Poberžnik, Miha Gunde, Nicolas Salles, Antoine Jay, Anne Hémeryck, et al.. Partn: A Plugin Implementation of the Activation Relaxation Technique Nouveau Hijacking a Minimisation Algorithm. Computer Physics Communications, In press, ⟨10.2139/ssrn.4360939⟩. ⟨hal-04238051⟩

Dima Sadek, Antoine Jay, Jihan El Hila, Quentin Gravelier, Alexandre Arnoult, et al.. Growth of BiSb on GaAs (001) and (111)A surfaces: A joint experimental and theoretical study. Applied Surface Science, 2023, 622, pp.156688. ⟨10.1016/j.apsusc.2023.156688⟩. ⟨hal-04017077⟩

César Jara Donoso, Antoine Jay, Julien Lam, Jonas Müller, Guilhem Larrieu, et al.. A comprehensive atomistic picture of the as-deposited Ni-Si interface before thermal silicidation process. Applied Surface Science, 2023, 631, pp.157563. ⟨10.1016/j.apsusc.2023.157563⟩. ⟨hal-04104341⟩

Chloé Simha, Gabriela Herrero-Saboya, Luigi Giacomazzi, Layla Martin-Samos, Anne Hémeryck, et al.. Deep Levels and Electron Paramagnetic Resonance Parameters of Substitutional Nitrogen in Silicon from First Principles. Nanomaterials, 2023, 13 (14), pp.2123. ⟨10.3390/nano13142123⟩. ⟨hal-04186190⟩

P.L. Julliard, A. Johnsson, N. Zographos, R. Demoulin, Richard Monflier, et al.. Prediction of the evolution of defects induced by the heated implantation process: Contribution of kinetic Monte Carlo in a multi-scale modeling framework. Solid-State Electronics, 2023, 200, pp.108521. ⟨10.1016/j.sse.2022.108521⟩. ⟨hal-03867418⟩

Tingqiang Yang, Anne Hémeryck, Suman Pokhrel, Wen Chen, Lutz Mädler, et al.. HCHO Sensing Mechanism of In4Sn3O12 Revealed by DRIFTS and DFT. Journal of Physical Chemistry C, 2023, ⟨10.1021/acs.jpcc.3c00686⟩. ⟨hal-04106992⟩

2022

Journal articles

Miha Gunde, Nicolas Salles, Anne Hémeryck, Layla Martin-Samos. Iterative Rotations and Assignments (IRA): a shape matching algorithm for atomic structures. Software Impacts, 2022, 12, pp.100264. ⟨10.1016/j.simpa.2022.100264⟩. ⟨hal-03600844⟩

Lionel Foulon, Anne Hémeryck, Georges Landa, Marie Brut. Enhancing DFT-based energy landscape exploration by coupling quantum mechanics and static modes. Physical Chemistry Chemical Physics, 2022, 24 (19), pp.12011-12026. ⟨10.1039/d1cp03562b⟩. ⟨hal-03674113⟩

Gabriela Herrero-Saboya, Layla Martin-Samos, Nicolas Richard, Anne Hémeryck. Common defects in diamond lattices as instances of the general T ⊗ (e+t2) Jahn-Teller effect. Physical Review Materials, 2022, 6 (3), pp.034601. ⟨10.1103/physrevmaterials.6.034601⟩. ⟨hal-03606604⟩

Antoine Jay, Miha Gunde, Nicolas Salles, Matic Poberžnik, Layla Martin- Samos, et al.. Activation–Relaxation Technique: An efficient way to find minima and saddle points of potential energy surfaces. Computational Materials Science, 2022, 209, pp.111363. ⟨10.1016/j.commatsci.2022.111363⟩. ⟨hal-03640786⟩

Tingqiang Yang, Shuang Yang, Wei Jin, Yule Zhang, Nicolae Barsan, et al.. Density Functional Investigation on α-MoO 3 (100): Amines Adsorption and Surface Chemistry. ACS Sensors, 2022, 7 (4), pp.1213-1221. ⟨10.1021/acssensors.2c00352⟩. ⟨hal-04106987⟩

2021

Journal articles

Thomas Jarrin, Nicolas Richard, Johannes Teunissen, Fabiana da Pieve, Anne Hémeryck. Integration of electronic effects into molecular dynamics simulations of collision cascades in silicon from first-principles calculations. Physical Review B, 2021, 104 (19), pp.195203. ⟨10.1103/PhysRevB.104.195203⟩. ⟨hal-03455747⟩

Thomas Jarrin, Antoine Jay, Nicolas Richard, Anne Hémeryck. Coping with the stochasticity of collision cascades in Molecular Dynamics simulations. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2021, 500-501, pp.1-9. ⟨10.1016/j.nimb.2021.02.015⟩. ⟨hal-03287083⟩

Miha Gunde, Nicolas Salles, Anne Hémeryck, Layla Martin-Samos. IRA: A shape matching approach for recognition and comparison of generic atomic patterns. Journal of Chemical Information and Modeling, 2021, 61, pp.5446-5457. ⟨10.1021/acs.jcim.1c00567⟩. ⟨hal-03406717⟩

Conference papers

Pierre-Louis Julliard, Antoine Jay, Miha Gunde, Nicolas Salles, Frederic Monsieur, et al.. Kinetic Monte Carlo for Process Simulation: First Principles Calibrated Parameters for BO 2. International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2021, Dallas, United States. pp.219-223, ⟨10.1109/SISPAD54002.2021.9592580⟩. ⟨hal-03366600⟩

Foulon Lionel, Anne Hémeryck, Georges Landa, Marie Brut. Coupling Quantum Mechanics and Static Modes to explore the energy landscape in complex systems. APS March Meeting 2021, Mar 2021, Dallas (virtual), United States. ⟨hal-03435781⟩

Ruggero Lot, Layla Martin-Samos, Stefano de Gironcoli, Anne Hémeryck. Developing a Neural Network potential to investigate interface phenomena in solid-phase epitaxy. 16th IEEE Nanotechnology Materials and Devices Conference (IEEE NMDC 2021), Dec 2021, Vancouver, Canada. ⟨10.1109/NMDC50713.2021.9677541⟩. ⟨hal-03375965⟩

Miha Gunde, Nicolas Salles, Nicolas Richard, Anne Hémeryck, Layla Martin-Samos. An off-lattice kinetic Monte Carlo kernel guided by topological and geometrical analysis to bridge accurate ab-initio calculations and large scale simulations. APS March Meeting 2021, Mar 2021, Dallas (Virtual), United States. ⟨hal-03435780⟩

Antoine Jay, Anne Hémeryck, Fuccio Cristiano, Denis Rideau, Pierre-Louis Julliard, et al.. Clusters of Defects as a Possible Origin of Random Telegraph Signal in Imager Devices: a DFT based Study. International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2021, Dallas, United States. pp.128-132, ⟨10.1109/SISPAD54002.2021.9592553⟩. ⟨hal-03366621⟩

2020

Journal articles

Thomas Jarrin, Antoine Jay, Anne Hémeryck, Nicolas Richard. Parametric study of the Two-Temperature Model for Molecular Dynamics simulations of collisions cascades in Si and Ge. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2020, 485, pp.1-9. ⟨10.1016/j.nimb.2020.09.025⟩. ⟨hal-03005515⟩

N. Salles, L. Martin-Samos, S. de Gironcoli, L. Giacomazzi, M. Valant, et al.. Collective dipole effects in ionic transport under electric fields. Nature Communications, 2020, 11, pp.3330. ⟨10.1038/s41467-020-17173-w⟩. ⟨hal-02888925⟩

G Herrero-Saboya, L. Martin-Samos, Antoine Jay, Anne Hémeryck, N. Richard. A comprehensive theoretical picture of E centers in silicon: from optical properties to vacancy-mediated dopant diffusion. Journal of Applied Physics, 2020, 127 (8), pp.085703. ⟨10.1063/1.5140724⟩. ⟨hal-02492335⟩

Antoine Jay, Christophe Huet, Nicolas Salles, Miha Gunde, Layla Martin-Samos, et al.. Finding reaction pathways and transition states: r-ARTn and d- ARTn as an efficient and versatile alternative to string approaches. Journal of Chemical Theory and Computation, 2020, 16 (10), pp.6726-6734. ⟨10.1021/acs.jctc.0c00541⟩. ⟨hal-02918136⟩

Thomas Jarrin, Antoine Jay, Mélanie Raine, Normand Mousseau, Anne Hémeryck, et al.. Simulation of Single Particle Displacement Damage in Si1-xGex alloys – Interaction of Primary Particles with the Material and Generation of the Damage Structure. IEEE Transactions on Nuclear Science, 2020, 67 (7), pp.1273 - 1283. ⟨10.1109/TNS.2020.2970488⟩. ⟨hal-02469532⟩

Anna Staerz, Arne Kobald, Tamara Russ, Udo Weimar, Anne Hémeryck, et al.. Thermal water splitting on the WO3 surface-experimental proof. ACS Applied Electronic Materials, 2020, 2 (10), pp.3254-3262. ⟨10.1021/acsaelm.0c00577⟩. ⟨hal-02948638⟩

Conference papers

P.L. Julliard, P. Dumas, F. Monsieur, F. Hilario, D. Rideau, et al.. Implant heating contribution to amorphous layer formation: a KMC approach. 2020 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2020, Kobe, Japan. pp.43-46, ⟨10.23919/SISPAD49475.2020.9241608⟩. ⟨hal-03095123⟩

2019

Journal articles

Daya Dhungana, Anne Hémeryck, Nicolo Sartori, Pier-Francesco Fazzini, Fuccio Cristiano, et al.. Insight of surface treatments for CMOS compatibility of InAs nanowires. Nano Research, 2019, 12, pp.581-586. ⟨10.1007/s12274-018-2257-8⟩. ⟨hal-02017661⟩

Book sections

Alexandru Oprea, David Degler, Nicolae Barsan, Anne Hémeryck, Julia Rebholz. Basics of semiconducting metal oxide–based gas sensors. Gas Sensors Based on Conducting Metal Oxides, Elsevier, pp.61-165, 2019, 9780128112243. ⟨hal-02017755⟩

Conference papers

N. Salles, L. Martin-Samos, S. de Gironcoli, L. Giacomazzi, M. Valant, et al.. Defect creation and Diffusion under electric fields from first-principles: the prototypical case of silicon dioxide. 2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2019, Udine, Italy. pp.1-4, ⟨10.1109/SISPAD.2019.8870555⟩. ⟨hal-02338759⟩

Gabriela Herrero-Saboya, Layla Martin-Samos, Anne Hémeryck, Denis Rideau, Nicolas Richard. Electronic and structural properties of interstitial titanium in crystalline silicon from first-principles simulations. 2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2019, Udine, Italy. pp.1-4, ⟨10.1109/SISPAD.2019.8870382⟩. ⟨hal-02338691⟩

2018

Journal articles

Brice B Sarpi, R Zirmi, Magali Putero, M Bouslama, Anne Hémeryck, et al.. Growth, stability and decomposition of Mg 2 Si ultra-thin films on Si (100). Applied Surface Science, 2018, 423 (Part B), pp.522-527. ⟨10.1016/j.apsusc.2017.09.027⟩. ⟨hal-01583845⟩

Matic Poberžnik, Dominique Costa, Anne Hémeryck, Anton Kokalj. Insight into the Bonding of Silanols to Oxidized Aluminum Surfaces. Journal of Physical Chemistry C, 2018, 122 (17), pp.9417-9431. ⟨10.1021/acs.jpcc.7b12552⟩. ⟨hal-03095007⟩

Antoine Jay, Anne Hémeryck, Nicolas Richard, Layla Martin-Samos, Melanie Raine, et al.. Simulation of Single Particle Displacement Damage in Silicon – Part III: First Principles Characterization of Defect Properties. IEEE Transactions on Nuclear Science, 2018, 65 (2), pp.724-731. ⟨10.1109/TNS.2018.2790843⟩. ⟨hal-01685608⟩

Matic Poberžnik, Dominique Costa, Anne Hémeryck, Anton Kokalj. Insight into the Bonding of Silanols to Oxidized Aluminum Surfaces. Journal of Physical Chemistry C, 2018, 122 (17), pp.9417 - 9431. ⟨10.1021/acs.jpcc.7b12552⟩. ⟨hal-01810862⟩

Ruth Elena Tichauer, Gilles Favre, Stéphanie Cabantous, Georges Landa, Anne Hémeryck, et al.. Water Distribution within Wild-Type NRas Protein and Q61 Mutants during Unrestrained QM/MM Dynamics. Biophysical Journal, 2018, 115 (8), pp.1417-1430. ⟨10.1016/j.bpj.2018.07.042⟩. ⟨hal-01880032⟩

2017

Journal articles

Susanne Wicker, Mathilde Guiltat, Udo Weimar, Anne Hémeryck, Nicolae Barsan. Ambient Humidity Influence on CO Detection with SnO 2 Gas Sensing Materials. A Combined DRIFTS/DFT Investigation. Journal of Physical Chemistry C, 2017, 121 (45), pp.25064-25073. ⟨10.1021/acs.jpcc.7b06253⟩. ⟨hal-01685597⟩

Mathilde Guiltat, Nicolas Salles, Marie Brut, Georges Landa, Nicolas Richard, et al.. Modeling of the interface formation during CuO deposition on Al(111) substrate: linking material design and elaboration process parameters through multi-levels approach. Modelling and Simulation in Materials Science and Engineering, 2017, Focus on MMM 2016, 25 (6), pp.064005. ⟨10.1088/1361-651X/aa7bbc⟩. ⟨hal-01574744⟩

Nicolas Salles, Nicolas Richard, Normand Mousseau, Anne Hémeryck. Strain-driven diffusion process during silicon oxidation investigated by coupling density functional theory and activation relaxation technique . Journal of Chemical Physics, 2017, 147 (5), pp.054701. ⟨10.1063/1.4996206⟩. ⟨hal-01574755⟩

Anne Hémeryck, Alessandro Motta, Corinne Lacaze-Dufaure, Dominique Costa, Philippe Marcus. DFT-D study of adsorption of diaminoethane and propylamine molecules on anatase (101) TiO 2 surface. Applied Surface Science, 2017, 426, pp.PP.107-115. ⟨10.1016/j.apsusc.2017.07.161⟩. ⟨hal-01574752⟩

Brice Sarpi, Magali Putero, Anne Hémeryck, Sébastien Vizzini. MgO monolayer epitaxy on Ni (100). Applied Physics Letters, 2017, 111 (21), pp.211604. ⟨10.1063/1.5000119⟩. ⟨hal-01685588⟩

Antoine Jay, Melanie Raine, Nicolas Richard, Normand Mousseau, Vincent Goiffon, et al.. Simulation of Single Particle Displacement Damage in Silicon – Part II: Generation and Long-Time Relaxation of Damage Structure. IEEE Transactions on Nuclear Science, 2017, 64 (1), pp.141-148. ⟨10.1109/TNS.2016.2628089⟩. ⟨hal-01407740⟩

Mathilde Guiltat, Marie Brut, Sébastien Vizzini, Anne Hémeryck. Dioxygen molecule adsorption and oxygen atom diffusion on clean and defective Aluminum (111) surface using first principles calculations. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2017, 657, pp.79-89. ⟨10.1016/j.susc.2016.11.010⟩. ⟨hal-01407658⟩

Conference papers

Antoine Jay, Anne Hémeryck, Nicolas Richard, Layla Martin-Samos, Melanie Raine, et al.. Simulation of Single Particle Displacement Damage in Silicon – Part III: First Principles Characterization of Defect Properties. IEEE Nuclear and Space Radiation Effects Conference, Jul 2017, New Orleans, United States. ⟨hal-01685635⟩

2016

Journal articles

Bouchta Hajjine, Christophe Escriba, Samuel Charlot, Anne Hémeryck, Julien Roux, et al.. Development of a Printed Coil for Wirelessly Charging a Tracking Elderly Patch. Wireless Engineering and Technology, 2016, 07 (02), pp.83 - 95. ⟨10.4236/wet.2016.72009⟩. ⟨hal-01694014⟩

Sarpi Brice, Rachid Daineche, Christophe Girardeaux, Anne Hémeryck, Sébastien Vizzini. Ultra-thin MgO(111)-polar sheets grown onto Ag(111). Applied Surface Science, 2016, 361, pp.259-264. ⟨10.1016/j.apsusc.2015.11.176⟩. ⟨hal-01407771⟩

Amani Migaou, Brice Sarpi, Mathilde Guiltat, Kevin Payen, Rachid Daineche, et al.. A perfect wetting of Mg monolayer on Ag(111) under atomic scale investigation: first principles calculations, scanning tunneling microscopy and Auger spectroscopy. Journal of Chemical Physics, 2016, 144 (19), pp.194708. ⟨10.1063/1.4949764⟩. ⟨hal-01407766⟩

Conference papers

Anne Hémeryck, Mathilde Guiltat, Nicolas Salles, Nicolas Richard. Linking design of materials and technological process parameters for tailored integration in Microelectronics field: climbing the scales. 8th Multiscale Materials Modeling international conference (MMM) , Oct 2016, Dijon, France. ⟨hal-01407881⟩

Nicolas Salles, Nicolas Richard, Normand Mousseau, Anne Hémeryck. 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 . 11th edition of the SiO2, Advanced Dielectrics and related Devices symposium (SiO2 2016), Jun 2016, Nice, France. 2p. ⟨hal-01407843⟩

Julien Roux, Christophe Escriba, Anne Hémeryck, Georges Soto-Romero, Jean-Louis Boizard, et al.. Network of distributed soil moisture sensors for culture irrigation 2.0: Design and data analysis. IEEE Technological Innovations in ICT for Agriculture and Rural Development (TIAR 2016), Jul 2016, Chennai, India. ⟨10.1109/TIAR.2016.7801216⟩. ⟨hal-01693924⟩

Anne Hémeryck, Mathilde Guiltat, Nicolas Salles, Nicolas Richard. Atomic scale modeling to understand how matter organizes during growth of ultrathin materials in close relation with elaboration process parameters: climbing the scales. 11th IEEE Nanotechnology Materials and Devices Conference (NMDC 2016), Oct 2016, Toulouse, France. ⟨hal-01407855⟩

Other documents

Mathilde Guiltat, Anne Hémeryck. An atomistic insight into interface formation in directly integrated materials: a modeling study of CuO deposition on Al(111) through DFT-kMC approach. Materials for Advanced Metalization (MAM 2016), Mar 2016, Brussels, Belgium. 2p., 2016. ⟨hal-01407874⟩

2015

Journal articles

S Sarpi, Rachid Daineche, Christophe Girardeaux, M Bertoglio, F Derivaux, et al.. Surface-interface exploration of Mg deposited on Si(100) and oxidation effect on interfacial layer. Applied Physics Letters, 2015, 106 (2), pp.021604. ⟨10.1063/1.4905592⟩. ⟨hal-01496559⟩

Théo Calais, Playe Benoit, Jean-Marie Ducéré, Jean-Francois Veyan, Rupich Sara, et al.. Role of Alumina Coatings for Selective and Controlled Bonding of DNA on Technologically Relevant Oxide Surfaces. Journal of Physical Chemistry C, 2015, 119 (41), pp 23527-23543. ⟨10.1021/acs.jpcc.5b06820⟩. ⟨hal-01496522⟩

Sarpi Brice, Nabil Rochdi, Rachid Daineche, Maxime Bertoglio, Christophe Girardeaux, et al.. Oxidation of Mg atomic monolayer onto silicon: A road toward MgOx/Mg2Si (11–1)/Si (100) heterostructure. Surface Science Letters, 2015, 642, pp.L1-L5. ⟨10.1016/j.susc.2015.08.003⟩. ⟨hal-01496546⟩

Conference papers

Mathilde Guiltat, Alain Estève, Carole Rossi, Mehdi Djafari-Rouhani, Yves J Chabal, et al.. An Atomic Scale Insight into Interface Layers Formation in Al/CuO Nanolaminated Thin Films: a Kinetic Monte Carlo Simulation of Deposition Process. 42nd International Conference On Metallurgical Coatings & Thin Films (ICMCTF 2015), Apr 2015, San Diego, CA, United States. ⟨hal-01575987⟩

Bouchta Hajjine, Christophe Escriba, Eric Campo, Sabeha Fettouma Zedek, Pascal Acco, et al.. Development of an Electronic Patch for Falls Detection and Elderly Tracking. International Conference on Biomedical and Health Informatics (ICBHI), Oct 2015, Haikou, China. 4p. ⟨hal-01892241⟩

Anne Hémeryck, Jean Marie Ducéré, Alain Estève, Mehdi Djafari-Rouhani, Philippe Menini. A Modeling Tentative of Operation of Gas Sensor through Atomic Scale Insights. Gas sensors based on semiconducting metal oxides: basic understanding & application fields ( GSSMO 2015), Jun 2015, Tubingen, Germany. ⟨hal-02051693⟩

2014

Journal articles

Richard Seymour, Anne Hémeryck, Ken-Ichi K Nomura, Weiqiang Wang, Rajiv K Kalia, et al.. Nanoindentation of NiAl and Ni3Al crystals on (100), (110), and (111) surfaces: A molecular dynamics study. Applied Physics Letters, 2014, 104 (14), pp.141904 - 84907. ⟨10.1063/1.4867168⟩. ⟨hal-01496618⟩

Cloé Lanthony, Mathilde Guiltat, Jean-Marie Ducéré, Agnès Verdier, Anne Hémeryck, et al.. Elementary surface chemistry during CuO/Al nanothermites synthesis: copper and oxygen deposition on aluminium (111) surfaces. ACS Applied Materials & Interfaces, 2014, 6 (17), pp 15086-15097. ⟨10.1021/am503126k⟩. ⟨hal-01496569⟩