Thermal conductivity reduction in analogous 2D nanomaterials with isotope substitution: Graphene and silicene

S Srinivasan and U Ray and G Balasubramanian, CHEMICAL PHYSICS LETTERS, 650, 88-93 (2016).

DOI: 10.1016/j.cplett.2016.02.073

We employ molecular dynamics simulations to understand how the presence of isotopes influences thermal transport across silicene, and compare the findings with that in structurally analogous graphene. The simulated structures are about 140 nm long and around 4 nm wide. The phonon spectra along with the variation of thermal conductivity reveal that out-of-plane modes are delocalized relative to the in plane counterparts. The absolute thermal conductivity reductions are more pronounced in graphene than in silicene. Our computational findings agree with results of an analytical model based on mean-field approximation with appropriate corrections for the lattice anharmonicity. (C) 2016 Elsevier B.V. All rights reserved.

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