Effect of isotope doping on phonon thermal conductivity of silicene nanoribbons: A molecular dynamics study

doi:10.1088/1674-1056/27/2/026801

Abstract Silicene, a silicon analogue of graphene, has attracted increasing research attention in recent years because of its unique electrical and thermal conductivities. In this study, phonon thermal conductivity and its isotopic doping effect in silicene nanoribbons (SNRs) are investigated by using molecular dynamics simulations. The calculated thermal conductivities are approximately 32 W/mK and 35 W/mK for armchair-edged SNRs and zigzag-edged SNRs, respectively, which show anisotropic behaviors. Isotope doping induces mass disorder in the lattice, which results in increased phonon scattering, thus reducing the thermal conductivity. The phonon thermal conductivity of isotopic doped SNR is dependent on the concentration and arrangement pattern of dopants. A maximum reduction of about 15% is obtained at 50% randomly isotopic doping with ³⁰Si. In addition, ordered doping (i.e., isotope superlattice) leads to a much larger reduction in thermal conductivity than random doping for the same doping concentration. Particularly, the periodicity of the doping superlattice structure has a significant influence on the thermal conductivity of SNR. Phonon spectrum analysis is also used to qualitatively explain the mechanism of thermal conductivity change induced by isotopic doping. This study highlights the importance of isotopic doping in tuning the thermal properties of silicene, thus guiding defect engineering of the thermal properties of two-dimensional silicon materials.

Keywords: silicene phonon thermal conductivity isotope doping molecular dynamics simulations

Received: 29 July 2017
Revised: 18 October 2017
Accepted manuscript online:

PACS:	68.65.-k	(Low-dimensional, mesoscopic, nanoscale and other related systems: structure and nonelectronic properties)
	44.10.+i	(Heat conduction)
	65.80.-g	(Thermal properties of small particles, nanocrystals, nanotubes, and other related systems)
	66.70.-f	(Nonelectronic thermal conduction and heat-pulse propagation in solids;thermal waves)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11504418 and 11447033), the Natural Science Fund for Colleges and Universities in Jiangsu Province, China (Grant No. 16KJB460022), and the Fundamental Research Funds for the Central Universities of CUMT, China (Grant No. 2015XKMS075).

Corresponding Authors: Kui Han
E-mail: han6409@263.net

About author: 68.65.-k; 44.10.+i; 65.80.-g; 66.70.-f

Cite this article:

Run-Feng Xu(徐润峰), Kui Han(韩奎), Hai-Peng Li(李海鹏) Effect of isotope doping on phonon thermal conductivity of silicene nanoribbons: A molecular dynamics study 2018 Chin. Phys. B 27 026801

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Effect of isotope doping on phonon thermal conductivity of silicene nanoribbons: A molecular dynamics study

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