Decoupled electron and phonon transports in hexagonal boron nitride- silicene bilayer heterostructure

YQ Cai and QX Pei and G Zhang and YW Zhang, JOURNAL OF APPLIED PHYSICS, 119, 065102 (2016).

DOI: 10.1063/1.4941534

Calculations based on the density functional theory and empirical molecular dynamics are performed to investigate interlayer interaction, electronic structure and thermal transport of a bilayer heterostructure consisting of silicene and hexagonal boron nitride (h-BN). In this heterostructure, the two layers are found to interact weakly via a non- covalent binding. As a result, the Dirac cone of silicene is preserved with the Dirac cone point being located exactly at the Fermi level, and only a small amount of electrons are transferred from h-BN to silicene, suggesting that silicene dominates the electronic transport. Molecular dynamics calculation results demonstrate that the heat current along h-BN is six times of that along silicene, suggesting that h-BN dominates the thermal transport. This decoupled role of h-BN and silicene in thermal and electronic transport suggests that the BN-silicene bilayer heterostructure is promising for thermoelectric applications. (C) 2016 AIP Publishing LLC.

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