Large scale Raman spectrum calculations in defective 2D materials using deep learning

O Malenfant-Thuot and DS Kabakibo and S Blackburn and B Rousseau and M Côté, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 115903 (2025).

DOI: 10.1088/1361-648X/ada106

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 Gamma- 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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