Computational Raman spectroscopy of graphene-derived materials

Low-dimensional graphene-derived materials continue to attract increased research interest as promising building blocks for novel electronic devices. The electronic properties of these materials are highly sensitive to structural changes like the width of armchair graphene nanoribbons (AGNRs) or the twist angle between the graphene layers in twisted bilayer graphene (tBLG). Having exact control over the structural properties of these materials is therefore a key challenge in effectively tuning their electronic properties and requires careful structure characterization. Raman spectroscopy has become an increasingly practical tool due to its nondestructive nature and high sensitivity to structural features of the samples. Here, I will discuss two topics: Our recent work on computational resonant Raman spectroscopy of ARGNRs, particularly in the low-frequency phonon regime, as well as the use of modern data analysis techniques such as machine learning (ML) for evaluation of computational Raman spectra of tBLG.