Investigating mechanical properties and thermal conductivity of 2D carbon-based materials by computational experiments

LFC Pereira, COMPUTATIONAL MATERIALS SCIENCE, 196, 110493 (2021).

DOI: 10.1016/j.commatsci.2021.110493

Carbon is arguably one of the most versatile elements of the periodic table. Its chemical adaptability, which is due to the possible hybridization states of its electronic orbitals, allows the formation of materials with different dimensionalities. Some of the most investigated carbon-based materials: nanotubes, graphene and diamond, are know for their superlative physical properties. For instance, all three of the aforementioned materials present remarkable mechanical strength and high thermal conductivities. In fact, the relationship between mechanical strength and thermal conductivity is not unique to carbon-based materials, and tough materials tend to be good heat conductors. Nonetheless, the relationship is not always observed, and much can be learned from the materials that fall outside this behavior. Here, I present a short review of some of our results concerning the mechanical properties and the lattice thermal conductivity of two-dimensional carbon-based materials, obtained by state-of-the-art computational experiments.

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