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Frontiers in Energy >> 2018, Volume 12, Issue 1 doi: 10.1007/s11708-018-0532-8

Impacts of cone-structured interface and aperiodicity on nanoscale thermal transport in Si/Ge superlattices

. Department of Mechanical and Energy Engineering, Southern University of Science and Technology, Shenzhen 518055, China.. Department of Mechanical and Aerospace Engineering, University of Missouri, Columbia, MO 65211, USA.. Key Laboratory of Surface Functional Structure Manufacturing of Guangdong Higher Education Institutes, School of Mechanical and Automotive Engineering, South China University of Technology, Guangzhou 510640, China

Accepted: 2018-01-09 Available online: 2018-03-08

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Abstract

Si/Ge superlattices are promising thermoelectric materials to convert thermal energy into electric power. The nanoscale thermal transport in Si/Ge superlattices is investigated via molecular dynamics (MD) simulation in this short communication. The impact of Si and Ge interface on the cross-plane thermal conductivity reduction in the Si/Ge superlattices is studied by designing cone-structured interface and aperiodicity between the Si and Ge layers. The temperature difference between the left and right sides of the Si/Ge superlattices is set up for nonequilibrium MD simulation. The spatial distribution of temperature is recorded to examine whether the steady-state has been reached. As a crucial factor to quantify thermal transport, the temporal evolution of heat flux flowing through Si/Ge superlattices is calculated. Compared with the even interface, the cone-structured interface contributes remarkable resistance to the thermal transport, whereas the aperiodic arrangement of Si and Ge layers with unequal thicknesses has a marginal influence on the reduction of effective thermal conductivity. The interface with divergent cone-structure shows the most excellent performance of all the simulated cases, which brings a 33% reduction of the average thermal conductivity to the other Si/Ge superlattices with even, convergent cone-structured interfaces and aperiodic arrangements. The design of divergent cone-structured interface sheds promising light on enhancing the thermoelectric efficiency of Si/Ge based materials.

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