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

Journal Article · Sun Feb 14 04:00:00 EST 2016 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4941534· OSTI ID:22495003

Cai, Yongqing; Pei, Qing-Xiang; Zhang, Gang; Zhang, Yong-Wei ^[1]

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1. Institute of High Performance Computing, A*STAR, Singapore 138632 (Singapore)

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.

• OSTI ID: 22495003
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 6 Vol. 119; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
BORON NITRIDES
CHEMICAL BONDS
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
FERMI LEVEL
LAYERS
MOLECULAR DYNAMICS METHOD
PHONONS
SILICENE