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

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.