Public deliverables can be found here.

MUNDFAB Journal and Conference Papers


G. Borgh, C. Bongiorno, A. La Magna, G. Mannino, A. Shabani, S. Patane, J. Adam, R.A. Puglisi
Plasmon Resonances in Silicon Nanowires: Geometry Effects on the Trade-off between Dielectric and Metallic Behaviour
Optical Materials Express 13 (2023) 598   Download

G. Calogero, D. Raciti, D. Ricciarelli, P. Acosta-Alba, F. Christiano, R. Daubriac, R. Demoulin, I. Deretzis, G. Fisicaro, J.-M. Hartmann, S. Kerdiles, A. La Magna
Atomistic Insights into Ultrafast SiGe Nanoprocessing
J. Phys. Chem. C 127 (2023) 19867   Download

L. Cvitkovich, D. Waldhör, A.-M. El-Sayed, M. Jech, C. Wilhelmer, T. Grasser
Dynamic Modeling of Si(100) Thermal Oxidation: Oxidation Mechanisms and Realistic Amorphous Interface Generation
Applied Surface Science 610 (2023) 155378   Download

A.-M. El-Sayed, M. Jech, D. Waldhör, A. Makarov, M.I. Vexler, S. Tyaginov
Structure, Electronic Properties, and Energetics of Oxygen Vacancies in Varying Concentrations of SixGe1−xO2
Phys. Rev. Materials 6 (2022) 125002   Download

C. Jara Donoso, A. Jay, J. Lam, J. Muller, G. Larrieu, G. Landa, C. Bongiorno, A. La Magna, A. Alberti, A. Hemeryck
A Comprehensive Atomistic Picture of the As-deposited Ni-Si Interface Before Thermal Silicidation Process
Applied Surface Science 631 (2023) 157563   Download

P.L. Julliard, A. Johnsson, N. Zographos, R. Demoulin, R. Monflier, A. Jay, O. Er-Riyahi, F. Monsieur, S. Joblot, F. Deprat, D. Rideau, P. Pichler, A. Hemeryck, F. Cristiano
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 200 (2023) 108521   Download

G. Larrieu, J. Müller, S. Pelloquin, A. Kumar, K. Moustakas, P. Michalowski, A. Lecest
Advanced Contacts on 3D Nanostructured Channels for Vertical Transport Gate-all-around Transistors
Proceedings 21st International Workshop on Junction Technology (IWJT) 2023   Download

P.P. Michalowski, J. Müller, C. Rossi, A. Burenkov, E. Bär, G. Larrieu, P. Pichler
Secondary Ion Mass Spectrometry Quantification of Boron Distribution in an Array of Silicon Nanowires
Measurement 211 (2023) 112630   Download

D. Milardovich, D. Waldhoer, M. Jech, A.M. El-Sayed, T. Grasser
Building Robust Machine Learning Force Fields by Composite Gaussian Approximation Potentials
Solid-State Electronics 200 (2023) 108529   Download

D. Milardovich, C. Wilhelmer, D. Waldhoer, L. Cvitkovich, G. Sivaraman, T. Grasser
Machine Learning Interatomic Potential for Silicon Nitride (Si3N4) by Active Learning
J. Chem. Phys. 158 (2023) 194802   Download

J. Müller, A. Lecestre, R. Demoulin, F. Cristiano, J.-M. Hartmann, G. Larrieu
Engineering of Dense Arrays of Vertical Si1-xGex Nanostructures
Nanotechnology 34 (2023) 105303   Download

M. Pizzone, M.G. Grimaldi, A. La Magna, S. Scalese, J. Adam, R.A. Puglisi
Molecule Clustering Dynamics in the Molecular Doping Process of Si(111) with Diethyl-propyl-phosphonate
Int. J. Mol. Sci. 24 (2023) 6877   Download

D. Raciti, G. Calogero, D. Ricciarelli, R. Anzalone, G. Morale, D. Murabito, I. Deretzis, G. Fisicaro, A. La Magna
Multiscale Atomistic Modelling of CVD: From Gas-phase Reactions to Lattice Defects
Materials Science in Semiconductor Processing 167 (2023) 107792   Download

D. Ricciarelli, G. Mannino, I. Deretzis, G. Calogero, G. Fisicaro, R. Daubriac, F. Cristiano, R. Demoulin, P. P. Michałowski, P. Acosta-Alba, J.-M. Hartmann, S. Kerdiles, A. La Magna
Impact of Surface Reflectivity on the Ultra-fast Laser Melting of Silicon-germanium Alloys
Mat. Sci. Semicond. Proc. 165 (2023) 10765   Download

C. Rossi, A. Burenkov, P. Pichler, E. Bär, J. Müller, G. Larrieu
Performance of Vertical Gate-all-around Nanowire p-MOS Transistors Determined by Boron Depletion During Oxidation
Solid-State Electronics 200 (2023) 108551   Download

B. Sklenard, L. Cvitkovich, D. Waldhoer, J. Li
Oxygen vacancy and hydrogen in amorphous HfO2
J. Phys. D: Appl. Phys. 56 (2023) 245301   Download

D. Waldhoer, C. Schleich, A.-M. El-Sayed, T. Grasser
Polarons as a Universal Source of Leakage Currents in Amorphous Oxides: A Multiscale Modeling Approach
Proc. of SPIE Vol. 12422 (2023) 1242203   Download


G. Calogero, I. Deretzis, G. Fisicaro, M. Kollmuß, F. La Via, S. F. Lombardo, M. Schöler, P.J. Wellmann, A. La Magna
Multiscale Simulations for Defect-controlled Processing of Group IV Materials
Crystals 12 (2022) 1701   Download

G. Calogero, D. Raciti, P. Acosta-Alba, F. Cristiano, I. Deretzis, G. Fisicaro, K. Huet, S. Kerdiles, A. Sciuto, A. LaMagna
Multicale Modeling of Ultrafast Melting Phenomena
npj Comput. Mater. 8 (2022) 36   Download

N. Chery, M. Zhang, R. Monflier, N. Mallet, G. Seine, V. Paillard, J.M. Poumirol, G. Larrieu, A.S. Royet, S. Kerdiles, P. Acosta-Alba, M. Perego, C. Bonafos, F. Cristiano
Study of Recrystallization and Activation Processes in Thin and Highly Doped Silicon-on-insulator Layers by Nanosecond Laser Thermal Annealing
Journal of Applied Physics 131 (2022) 065301   Download

M. Gunde, N. Salles, A. Hemeryck, L. Martin-Samos
Iterative Rotations and Assignments (IRA): A Shape Matching Algorithm for Atomic Structures
Software Impacts 12 (2022) 100264   Download

A. Johnsson
On Continuum Simulations of the Evolution of Faulted and Perfect Dislocation Loops in Silicon during Post-implantation Annealing
MRS Advances 7 (2022) 1315   Download

L. Treps, J. Li, B. Sklenard
Impact of Hydrogen Coverage on Silane Adsorption during Si Epitaxy from Ab Initio Simulations
Solid-State Electronics 197 (2022) 108441   Download

C. Wilhelmer, D. Waldhoer, M. Jech, A.M. El-Sayed, L. Cvitkovich, M. Waltl, T. Grasser
Ab initio Investigations in Amorphous Silicon Dioxide: Proposing a Multi-state Defect Model for Electron and Hole Capture
Microelectronics Reliability 139 (2022) 114801   Download


I. Bejenari, A. Burenkov, P. Pichler, I. Deretzis, A. Sciuto, A. La Magna
Molecular Dynamics Simulations Supporting the Development of a Continuum Model of Heat Transport in Nanowires
Proceedings 27th International Workshop on Thermal Investigations of ICs and Systems (THERMINIC 2021), p. 194-199   Download

T. Grasser, B. O’Sullivan, B. Kaczer, J. Franco, B. Stampfer, M. Waltl
CV Stretch-out Correction after Bias Temperature Stress: Work-function Dependence of Donor-/Acceptor-like Traps, Fixed Charges, and Fast States
Proceedings 2021 IEEE International Reliability Physics Symposium (IRPS)   Download

M. Gunde, N. Salles, A. Hémeryck, L. Martin-Samos
IRA: A Shape Matching Approach for Recognition and Comparison of Generic Atomic Patterns
J. Chem. Inform. Modeling (2021)   Download

A. Jay, A. Hémeryck, F. Cristiano, D. Rideau, P.-L. Julliard, V. Goiffon, A. LeRoch, N. Richard, L. Martin-Samos, S. De Gironcoli
Clusters of Defects as a Possible Origin of Random Telegraph Signal in Imager Devices: a DFT Based Study
Proceedings SISPAD 2021, p. 219-223   Download

P.-L. Julliard, A. Jay, M. Gunde, N. Salles, F. Monsieur, N. Guitard, T. Cabout, S. Joblot, L. Martin-Samos, D. Rideau, F. Cristiano, A. Hémeryck
Kinetic Monte Carlo for Process Simulation: First Principles Calibrated Parameters for BO2
Proceedings SISPAD 2021, p. 128-132   Download

R. Lot, L. Martin-Samos, S. de Gironcoli, A. Hemeryck
Developing a Neural Network Potential to Investigate Interface Phenomena in Solid-phase Epitaxy
Proceedings IEEE 16th Nanotechnology Materials and Devices Conference (NMDC 2021)   Download

J. Michl, A. Grill, D. Waldhör, W. Goes, B. Kaczer, D. Linten, B. Parvais, B. Govoreanu, I. Radu, M. Waltl, T. Grasser
Efficient Modeling of Charge Trapping at Cryogenic Temperatures-Part I: Theory
IEEE Transactions on Electron Devices 68 (2021) 6365   Download

J. Michl, A. Grill, D. Waldhör, W. Goes, B. Kaczer, D. Linten, B. Parvais, B. Govoreanu, I. Radu, T. Grasser, M. Waltl
Efficient Modeling of Charge Trapping at Cryogenic Temperatures-Part II: Experimental
IEEE Transactions on Electron Devices 68 (2021) 6372   Download

R. Monflier, T. Tabata, H. Rizk, J. Roul, K. Huet, F. Mazzamuto, P. Acosta Alba, S. Kerdiles, S. Boninelli, A. La Magna, E. Scheid, F. Cristiano, E. Bedel-Pereira
Investigation of Oxygen Penetration during UV Nanosecond Laser Annealing of Silicon at High Energy Densities
Appl. Surf. Science 546 (2021) 149071   Download


I. Bejenari, A. Burenkov, P. Pichler, I. Deretzis, A. La Magna
Molecular Dynamics Modeling of the Radial Heat Transfer from Silicon Nanowires
Proceedings SISPAD 2020, p. 67-70   Download

L.Dagault, S. Kerdilè, P. Acosta Alba, J.-M. Hartmann, J.-P. Barnes, P. Gergaud, E. Scheid, F. Cristiano
Investigation of Recrystallization and Stress Relaxation in Nanosecond Laser Annealed Si1−xGex/Si Epilayers
Appl. Surf. Sci 527 (2020) 146752   Download

P.L. Julliard, P. Dumas, F. Monsieur, F. Hilario, D. Rideau, A. Hemeryck, F. Cristiano
Implant Heating Contribution to Amorphous Layer Formation: a KMC Approach
Proceedings SISPAD 2020, p. 43-46   Download

D. Milardovich, M. Jech, D. Waldhoer, M. Waltl, T. Grasser
Machine Learning Prediction of Defect Formation Energies in a-SiO2
Proceedings SISPAD 2020, p. 339-342   Download

A. Sciuto, I. Deretzis, G.F. Fisicaro, S.F. Lombardo, A. La Magna, M.G. Grimaldi, K. Huet, B. Lespinasse, A. Verstraete, B. Curvers, I. Bejenari, A. Burenkov, P. Pichler
Advanced Simulations on Laser Annealing: Explosive Crystallization and Phonon Transport Corrections
Proceedings SISPAD 2020, p. 71-74   Download

A. Sciuto, I. Deretzis, G. Fisicaro, S.F. Lombardo, M.G. Grimaldi, K. Huet, B. Curvers, B. Lespinasse, A. Verstraete, A. La Magna
Phononic Transport and Simulations of Annealing Processes in Nanometric Complex Structures
Phys. Rev. Materials 4 (2020) 056007   Download

Publications on Partners' Background Work

Simulation Methods and Models

A. Burenkov, V. Belko, J. Lorenz
Self-heating of Nano-scale SOI MOSFETs: TCAD and Molecular Dynamics Simulations
Proceedings 19th International Workshop on Thermal Investigations of ICs and Systems (THERMINIC), 2013, p. 305,

G. Fisicaro, C. Bongiorno, I. Deretzis, F. Giannazzo, F. La Via, F. Roccaforte, M. Zielinski, M. Zimbone, A. La Magna
Genesis and Evolution of Extended Defects: The Role of Evolving Interface Instabilities in Cubic SiC
Applied Physics Reviews 7 (2020) 021402,

G. Fisicaro, L. Pelaz, P. Lopez, and A. La Magna,
Kinetic Monte Carlo Simulations for Transient Thermal Fields: Computational Methodology and Application to the Submicrosecond Laser Processes in Implanted Silicon
Phys. Rev. E 86 (2012) 036705,

A. La Magna, A. Alberti, E. Barbagiovanni, C. Bongiorno, M. Cascio, I. Deretzis, F. La Via, and E. Smecca
Simulation of the Growth Kinetics in Group IV Compound Semiconductors
Phys. Status Solidi A 216 (2019) 1800597,

A. Payet, B. Sklenard, J.-C. Barbe, P. Batude, C. Tavernier, P. Gergaud, I. Martin-Bragado
An Atomistic Investigation of the Composition Dependence in SiGe Alloys during Solid Phase Epitaxial Regrowth
Acta Materialia 106 (2016) 290,

P. Pichler
Intrinsic Point Defects, Impurities, and their Diffusion in Silicon
Springer Vienna, 2004, further information

N. Salles, N. Richard, N. Mousseau and A.Hemeryck
Strain-driven Diffusion Process during Silicon Oxidation Investigated by Coupling Density Functional Theory and Activation Relaxation Technique
Journal of Chemical Physics 147 (2017) 054701,

G. Herrero-Saboya, L. Martin-Samos, A. Jay, A. Hémeryck, N. Richard
A Comprehensive Theoretical Picture of E Centers in Silicon: From Optical Properties to Vacancy-mediated Dopant Diffusion
Journal of Applied Physics 127 (2020) 085703,

Devices and Integration

L. Brunet et al.
Breakthroughs in 3D Sequential Technology
Proceedings IEDM 2018, p. 153,

Y. Guerfi, G. Larrieu
Vertical Silicon Nanowire Field Effect Transistors with Nanoscale Gate-All-Around
Nanoscale Research Letters 11 (2016) 210,

S. Kerdiles et al.
Sequential 3D Process Integration: Opportunities for Low Temperature Processing
ECS Transactions 80 (2017) 215,

G. Larrieu, Y. Guerfi, X.L. Han, N. Clément
Sub-15nm Gate-all-around Field Effect Transistors on Vertical Silicon Nanowires
Solid-State Electronics 130 (2017) 9-14,

J. Lorenz, E. Bär, S. Barraud, A.R. Brown, P. Evanschitzky, F. Klüpfel, L. Wang
Process Variability - Technological Challenge and Design Issue for Nanoscale Devices
Micromachines 10 (2019) 6,

Laser Annealing

F. Cristiano, M. Shayesteh, R. Duffy, K. Huet, F. Mazzamuto, Yang Qiu, M. Quillec, H.H. Henrichsen, P.F. Nielsen, D.H. Petersen, A. La Magna, G. Caruso, S. Boninelli
Defect Evolution and Dopant Activation in Laser Annealed Si and Ge
Materials Science in Semiconductor Processing 42 (2016) 188-195,,

L. Dagault et al.
Impact of UV Nanosecond Laser Annealing on Composition and Strain of Undoped Si0.8Ge0.2 Epitaxial Layers
ECS J. Solid-State Sci. Technol. 8 (2019) P202,

G. Fisicaro, L. Pelaz, M. Aboy, P. Lopez, M. Italia, K. Huet, F. Cristiano, Z. Essa, Q. Yang, E. Bedel-Pereira, M. Quillec, A. L. Magna
Kinetic Monte Carlo Simulations of Boron Activation in Implanted Si under Laser Thermal Annealing
Appl. Phys. Express 7 (2014) 021301,

K. Huet et al.
Pulsed Laser Annealing for Advanced Technology Nodes: Modeling and Calibration
Appl. Surf. Sci. 505 (2020) 144470,

Atomic Layer Deposition (ALD)

G. Gakis, H. Vergnes, F. Cristiano, Y. Tison, C. Vahlas, B. Caussat, A. Boudouvis, E. Scheid
Ιn situ N 2 -NH 3 Plasma Pre-treatment of Silicon Substrate Enhances the Initial Growth and Restricts the Substrate Oxidation during Alumina ALDJournal of Applied Physics 126 (2019) 125305,

Characterization Methods

R. Daubriac, E. Scheid, H. Rizk, R. Monflier, S. Joblot, R. Beneyton, P. Acosta Alba, S. Kerdilès, F. Cristiano
A Differential Hall Effect Measurement Method with Sub-nanometre Resolution for Active Dopant Concentration Profiling in Ultrathin Doped Si 1− x Ge x and Si Layers,
Beilstein Journal of Nanotechnology, Karlsruhe Institute of Technology, 2018, 9, pp.1926 - 1939,

R. Makarem, F. Cristiano, D. Muller, P.F. Fazzini
An Improved STEM/EDX Quantitative Method for Dopant Profiling at the Nanoscale
Microscopy and Microanalysis 26(1) (2020) 76-85,

P.P. Michalowski, P. Caban, J. Baranowski
Secondary Ion Mass Spectrometry Investigation of Carbon Grain Formation in Boron Nitride Epitaxial Layers with Atomic Depth Resolution
J. Anal. At. Spectrom. 34 (2019) 848,

P.P. Michalowski, S. Zlotnik, M. Rudzinski
Three Dimensional Localization of Unintentional Oxygen Impurities in Gallium Nitride
Chem. Commun. 55 (2019) 11539,

P.P. Michalowski, W. Kaszub, P. Knyps, K. Rosinski, B. Stanczyk, K. Przyborowska, E. Dumiszewska
A-Crater-within-a-Crater Approach for Secondary Ion Mass Spectrometry Evaluation of the Quality of Interfaces of Multilayer Devices
ACS Appl. Mater. Interfaces 10 (2018) 43,