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

作者：Cai Yongqing; Pei Qing Xiang; Zhang Gang; Zhang Yong Wei

来源：Journal of Applied Physics, 2016, 119(6): 065102.

DOI：10.1063/1.4941534

<jats:p>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.</jats:p>

• 出版日期2016-2-14