An informatics based analysis of the impact of isotope substitution on phonon modes in graphene

It is shown by informatics that the high frequency short ranged modes exert a significant influence in impeding thermal transport through isotope substituted graphene nanoribbons. Using eigenvalue decomposition methods, we have extracted features in the phonon density of states spectra that reveal correlations between isotope substitution and phonon modes. This study also provides a data driven computational framework for the linking of materials chemistry and transport properties in 2D systems.