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In this review, we present our recent computational work on carbon-basednanostructured composites. These materials consist of carbon crystallitesembedded in an amorphous carbon matrix and are modeled here through classicaland semi-empirical quantum-mechanical simulations. We investigate theenergetics, mechano-elastic, and optoelectronic properties of these materials.Once the stability of the composites is discussed, we move on to thecalculation of their elastic moduli and constants, their anisotropy and elasticrecovery. At a next step, we focus on diamond composites, which were found tobe the most stable among the composites studied, and went beyond the elasticregime to investigate their ideal fracture. Finally, for these materials, theelectronic density of states, dielectric function, and optical response werecalculated and linked to the disorder in the structures. Our findings unveilthe high potential of these materials in nanotechnological applications,especially as ultlra-hard coatings.

Carbon-based nanostructured composite films: elastic, mechanical and optoelectronic properties derived from computer simulations