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

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.
Authors:
; ; ;  [1]
  1. Institute of High Performance Computing, A*STAR, Singapore 138632 (Singapore)
Publication Date:
OSTI Identifier:
22495003
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 119; Journal Issue: 6; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BORON NITRIDES; CHEMICAL BONDS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; FERMI LEVEL; LAYERS; MOLECULAR DYNAMICS METHOD; PHONONS; SILICENE