Frontiers in Energy >

2018 , Vol. 12 >Issue 1: 137 - 142

DOI: https://doi.org/10.1007/s11708-018-0532-8

RESEARCH ARTICLE

Impacts of cone-structured interface and aperiodicity on nanoscalethermal transport in Si/Gesuperlattices

  • Pengfei JI 1 ,
  • Yiming RONG 1 ,
  • Yuwen ZHANG , 2 ,
  • Yong TANG 3
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  • 1. Department of Mechanical and Energy Engineering, Southern University of Science and Technology, Shenzhen 518055, China
  • 2. Department of Mechanical and Aerospace Engineering, University of Missouri, Columbia, MO 65211, USA
  • 3. 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

Received date: 29 May 2017

Accepted date: 15 Oct 2017

Published date: 08 Mar 2018

Copyright

2018 Higher Education Press and Springer-Verlag GmbH Germany, part of Springer Nature
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Abstract

Si/Gesuperlattices are promising thermoelectric materials to convert thermal energy into electric power. The nanoscale thermal transport in Si/Gesuperlattices 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/Gesuperlattices 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/Gesuperlattices 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/Gesuperlattices 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/Gesuperlattices 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.

Key words： thermoelectric material; thermal transport; Si/Gesuperlattics; molecular dynamics (MD)

Cite this article

Pengfei JI , Yiming RONG , Yuwen ZHANG , Yong TANG . Impacts of cone-structured interface and aperiodicity on nanoscalethermal transport in Si/Gesuperlattices[J]. Frontiers in Energy, 2018 , 12(1) : 137 -142 . DOI: 10.1007/s11708-018-0532-8

Acknowledgment

This work was supported by the US National Science Foundation (Grant No. CBET-133611); the National Natural Science Foundation of China (Grant No. 51705234) and the Presidential Postdoctoral Fellowship of the Southern University of Science and Technology, and the project funded by China Postdoctoral Science Foundation (Grant No. 2017M612653).

References

Publishing order | Descend order by publishing year | Descend order by cited within
1
Chen X, Wang Z, Ma Y. Atomistic design of high thermoelectricity on Si/Ge superlattice nanowires. Journal of Physical Chemistry, 2011, 115(42): 20696–20702

DOI

2
Biswas K, He J, Zhang Q, Wang G, Uher C, Dravid V P, Kanatzidis M G. Strained endotaxial nanostructures with high thermoelectric figure of merit. Nature Chemistry, 2011, 3(2): 160–166

DOI PMID

3
Zhao L D, Hao S, Lo S H, Wu C I, Zhou X, Lee Y, Li H, Biswas K, Hogan T P, Uher C, Wolverton C, Dravid V P, Kanatzidis M G. High thermoelectric performance via hierarchical compositionally alloyed nanostructures. Journal of the American Chemical Society, 2013, 135(19): 7364–7370

DOI PMID

4
Mu X, Wang L, Yang X, Zhang P, To A C, Luo T. Ultra-low thermal conductivity in Si/Ge hierarchical superlattice nanowire. Scientific Reports, 2015, 5(1): 16697

DOI PMID

5
Qiu B, Chen G, Tian Z. Effects of aperiodicity and roughness on coherent heat conduction in superlattices. Nanoscale and Microscale Thermophysical Engineering, 2015, 19(4): 272–278

DOI

6
Plimpton S. Fast parallel algorithms for short-range molecular dynamics. Journal of Computational Physics, 1995, 117(1): 1–19

DOI

7
Tersoff J. Modeling solid-state chemistry: interatomic potentials for multicomponent systems. Physical Review B, Condensed Matter, 1989, 39(8): 5566–5568

DOI PMID

8
Ji P, Zhang Y, Yang M. Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: a car-parrinello molecular dynamics study. Journal of Applied Physics, 2013, 114(23): 234905

DOI

9
Feng X L, Li Z X, Guo Z Y. Molecular dynamics simulation of thermal conductivity of nanoscale thin silicion films. Nanoscale and Microscale Thermophysical Engineering, 2003, 7(2): 153–161

DOI

10
Wang Z, Li Z. Research on the out-of-plane thermal conductivity of nanometer silicon film. Thin Solid Films, 2006, 515(4): 2203–2206

DOI

11
Ju Y S, Goodson K E. Phonon scattering in silicon films with thickness of order 100 nm. Applied Physics Letters, 1999, 74(20): 3005–3007

DOI

12
Luo T, Lloyd J R. Ab initio molecular dynamics study of nanoscale thermal energy transport. Journal of Heat Transfer, 2008, 130(12): 122403

DOI

13
Ji P, Zhang Y. First-principles molecular dynamics investigation of the atomic-scale energy transport: from heat conduction to thermal radiation. International Journal of Heat and Mass Transfer, 2013, 60(1): 69–80

DOI

14
Hu M, Poulikakos D. Si/Ge superlattice nanowires with ultralow thermal conductivity. Nano Letters, 2012, 12(11): 5487–5494

DOI PMID

15
Huis in't Veld B, Overmeyer L, Schmidt M,Wegener K, Malshe A, Bartolo P. Si/Ge micro additive manufacturing using ultra short laser pulses. CIRP Annals—Manufacturing Technology, 2015, 64: 701–724

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