Large Scale Raman Spectrum Calculations in Defective 2D Materials using Deep Learning

2024/10/27 by Olivier Malenfant-Thuot, Malenfant-Thuot, Olivier, Dounia Shaman Kabakiko +7
Engineering · Neuroscience · Biochemistry, Genetics and Molecular Biology · #Industrial Vision Systems and Defect Detection #Brain Tumor Detection and Classification #Spectroscopy Techniques in Biomedical and Chemical Research

paper · pdf · doi:10.48550/arxiv.2410.20417

Abstract

We introduce a machine learning prediction workflow to study the impact of defects on the Raman response of 2D materials. By combining the use of machine-learned interatomic potentials, the Raman-active Γ-weighted density of states method and splitting configurations in independant patches, we are able to reach simulation sizes in the tens of thousands of atoms, with diagonalization now being the main bottleneck of the simulation. We apply the method to two systems, isotopic graphene and defective hexagonal boron nitride, and compare our predicted Raman response to experimental results, with good agreement. Our method opens up many possibilities for future studies of Raman response in solid-state physics.

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