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Atomistic Modelling and Simulation of Transmission Electron Microscopy Images: Application to Intrinsic Defects of Graphene

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Simulation and Modeling Methodologies, Technologies and Applications (SIMULTECH 2018)

Part of the book series: Advances in Intelligent Systems and Computing ((AISC,volume 947))

Abstract

The characterization of advanced materials and devices in the nanometer range requires complex tools to understand the precise links between structure and properties. This paper demonstrates that the modelling of graphene-based defects can be obtained efficiently for various atomic arrangements using the Brenner module of the SAMSON software platform. The signatures of all kinds of defects are computed in terms of energy and simulated scanning transmission electron microscopy images. The results are in good agreement with the majority of the available theoretical and experimental data. This original methodology is an excellent compromise between the speed and the precision required by the semiconductor industry and opens the possibility of realistic in-silico research conjugated to the experimental nanocharacterization of these promising materials. We propose a novel approach to compare the agreement between experiment and simulation by using the projected radial distribution function. The maximum projected Euclidian distance between the model and the experiment is always better than 100 pm.

Grenoble INP—Institute of Engineering Univ. Grenoble Alpes.

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Acknowledgements

The invaluable contribution from the platform of nanocharacterization (PFNC) at MINATEC, Grenoble, France is respectfully acknowledged (https://www.minatec.org/en/). We would like to gratefully acknowledge funding from the European Research Council through the ERC Starting Grant No. 307629.

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Authors and Affiliations

  1. Univ. Grenoble Alpes, CEA, LETI, 38000, Grenoble, France

    Cyril Guedj

  2. Univ. Grenoble Alpes, Inria, CNRS, Grenoble INP, LJK, 38000, Grenoble, France

    Léonard Jaillet & François Rousse

  3. OneAngstrom, Grenoble, France

    Stéphane Redon

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  1. Cyril Guedj
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  2. Léonard Jaillet
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  3. François Rousse
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  4. Stéphane Redon
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Correspondence to Cyril Guedj .

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Editors and Affiliations

  1. King Abdullah II School of Information Technology, University of Jordan, Amman, Jordan

    Mohammad S. Obaidat

  2. School of Electrical Engineering and Computer Science, University of Ottawa, Ottawa, ON, Canada

    Tuncer Ören

  3. University of Calabria, Rende, Cosenza, Italy

    Floriano De Rango

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Guedj, C., Jaillet, L., Rousse, F., Redon, S. (2020). Atomistic Modelling and Simulation of Transmission Electron Microscopy Images: Application to Intrinsic Defects of Graphene. In: Obaidat, M., Ören, T., Rango, F. (eds) Simulation and Modeling Methodologies, Technologies and Applications. SIMULTECH 2018. Advances in Intelligent Systems and Computing, vol 947. Springer, Cham. https://doi.org/10.1007/978-3-030-35944-7_1

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