不同周期结构硅锗超晶格导热性能研究

刘英光; 郝将帅; 任国梁; 张静文

doi:10.7498/aps.70.20201789

摘要

构造了均匀、梯度、随机3种不同周期分布的硅/锗(Si/Ge)超晶格结构. 采用非平衡分子动力学(NEMD)方法模拟了硅/锗超晶格在3种不同周期分布下的热导率, 并研究了样本总长度和温度对热导率的影响. 模拟结果表明: 梯度和随机周期Si/Ge超晶格的热导率明显低于均匀周期结构超晶格; 在不同的周期结构下, 声子分别以波动和粒子性质输运为主; 均匀周期超晶格热导率具有显著的尺寸效应和温度效应, 而梯度、随机周期Si/Ge超晶格的热导率对样本总长度和温度的依赖性较小.

关键词:

Abstract

Thermoelectric materials, which can convert wasted heat into electricity, have attracted considerable attention because they provide a solution to energy problems. The Si/Ge superlattices have shown tremendous promise as effective thermoelectric materials. The period lengths of the Si/Ge superlattices can effectively tailor the phonon's transport behaviors and control their thermal conductivities. In this paper, three kinds of Si/Ge superlattices with different period length distributions (uniform, gradient, random) are constructed. The non-equilibrium molecular dynamics (NEMD) method is used to calculate the thermal conductivities of Si/Ge superlattices under the different period length distributions. The effect of the sample’s total length and temperature on the superlattice's thermal conductivity are studied. The simulation result shows that the thermal conductivity of gradient and random periodical Si/Ge superlattices are significantly reduced at room temperature compared with that of the uniform period Si/Ge superlattices. Phonons are transported by wave or particle properties in the different periodical superlattices. The thermal conductivity of uniform period superlattices has an obvious size effect with the increasing of the sample total length. In contrast, the thermal conductivity of gradient, random periodical Si/Ge superlattices are weakly dependent on the sample’s total length. At the same time, temperature is an important factor affecting the heat transport properties. We find that the temperature affects the thermal conductivities of the three kinds of superlattices in different ways. With the increase of the temperature, (i) the thermal conductivity of uniform periodical superlattices shows an obvious temperature effect; (ii) the thermal conductivity of the gradient and random periodical Si/Ge superlattices are nearly unchanged due to the competition between phonon localization weakness and phonon-phonon scattering enhancement. In addition, the phonon densities of states of superlattices with three different periodical length distributions are calculated. We find that in the picture of uniform periodical Si/Ge superlattices, the number of pronounced peaks quickly decreases as the period length increases, particularly at higher frequencies. This indicates that as the period length increases, fewer coherent phonons will be formed over the superlattices. Moreover, the scattering mechanisms of phonons for gradient and random periodical Si/Ge superlattices are basically the same at 100 K and 500 K. These findings provide a developmental way to further reduce the thermal conductivity of superlattices.

Keywords:

作者及机构信息

华北电力大学能源动力与机械工程学院, 保定　071003

通信作者: 刘英光, liuyingguang@ncepu.edu.cn

基金项目: 国家自然科学基金(批准号: 52076080)、河北省自然科学基金(批准号: E2020502011)和中央高校基本科研究业务费(批准号: 2020MS105)资助的课题

Authors and contacts

School of Energy, Power and Mechanical Engineering, North China Electric Power University, Baoding 071003, China

Corresponding author: Liu Ying-Guang, liuyingguang@ncepu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 52076080), the Natural Science Foundation of Hebei Province, China(Grant No. E2020502011), and the Fundamental Research Fund for the Central Universities, China (Grant No. 2020MS105)

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参考文献

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施引文献

图 1 不同周期长度分布的超晶格　(a)均匀周期; (b)梯度周期; (c)随机周期

Fig. 1. The different period length distribution of superlattices: (a) Uniform period; (c) gradient period; (c) random period.

下载: 全尺寸图片幻灯片

图 2 NEMD模拟计算热性质的示意图

Fig. 2. Schematic diagram of the NEMD model for calculating the thermal properties.

下载: 全尺寸图片幻灯片

图 3 热导率与周期长度的关系

Fig. 3. Thermal conductivity of superlattice as a function of period length.

下载: 全尺寸图片幻灯片

图 4 不同平均周期长度的均匀超晶格的声子态密度.

Fig. 4. The phonon density of states of uniform superlattices with different average period lengths.

下载: 全尺寸图片幻灯片

图 5 热导率与样品总长度的关系

Fig. 5. Thermal conductivity of superlattice as a function of sample total length.

下载: 全尺寸图片幻灯片

图 6 超晶格热导率随温度的变化

Fig. 6. Thermal conductivity of superlattice as a function of temperature.

下载: 全尺寸图片幻灯片

图 7 超晶格的声子参与率

Fig. 7. The participation ratio of superlattices.

下载: 全尺寸图片幻灯片

图 8 超晶格不同温度条件下的声子态密度:　(a) 梯度周期超晶格; (b) 随机周期超晶格

Fig. 8. The phonon density of states with different temperatures of superlattice: (a) Gradient period superlattice; (b) random.

下载: 全尺寸图片幻灯片

[1]	Martín-González M, Caballero-Calero O, Díaz-Chao P 2013 Renew. Sust. Energ. Rev. 24 288 Google Scholar
[2]	Feng T L, Ruan X L, Ye Z, Cao B 2015 Phys. Rev. B 91 224301 Google Scholar
[3]	Chen Z Y, Wang R F, Wang G Y, Zhou X Y, Wang Z S, Yin C, Hu Q, Zhou B Q, Tang J, Anag R 2018 Chin. Phys. B 27 047202 Google Scholar
[4]	Wang K X, Wang J, Li Y, Zou T, Wang X H, Li J B, Cao Z, Shi W J, Xinba Y E 2018 Chin. Phys. B 27 048401 Google Scholar
[5]	郭敬云, 陈少平, 樊文浩, 王雅宁, 吴玉程 2020 物理学报 69 146801 Google Scholar Guo J Y, Chen S P, Fan W H, Wang Y N, Wu Y C 2020 Acta. Phys. Sin. 69 146801 Google Scholar
[6]	张玉, 吴立华, 曾李骄开, 刘叶烽, 张继业, 邢娟娟, 骆军 2016 物理学报 65 107201 Google Scholar Zhang Y, Wu L H, Zengli J K, Liu Y F, Zhang J Y, Xing J J, Luo J 2016 Acta. Phys. Sin 65 107201 Google Scholar
[7]	Lin K H, Strachan A 2013 Phys. Rev. B 87 115302 Google Scholar
[8]	Chen Y F, Li D Y, Lukes J R, Ni Z H, Chen M H 2005 Phys. Rev. B 72 174302 Google Scholar
[9]	Giri A, Hopkins P E, Wessel J G, Duda J C 2015 J. Appl. Phys. 118 165303 Google Scholar
[10]	Zhou K K, Xu N, Xie G F 2018 Chin. Phys. B 27 026501 Google Scholar
[11]	Xiong R, Yang C, Wang Q, Zhang Y, Li X 2019 Int. J. Thermophys. 40 86 Google Scholar
[12]	Zhang C W, Zhou H, Zeng Y, Zheng L, Zhan Y L, Bi K D 2019 Int. J. Heat Mass Transf. 132 681 Google Scholar
[13]	Samaraweera N, Larkin J M, Chan K L, Mithraratne K 2018 J. Appl. Phys. 123 244303 Google Scholar
[14]	Juntunen T, Vanska O, Tittonen I 2019 Phys. Rev. Lett. 122 105901 Google Scholar
[15]	Wang Y, Huang H X, Ruan X L 2014 Phys. Rev. B 90 165406 Google Scholar
[16]	Plimpton S 1995 J. Comput. Phys. 117 1 Google Scholar
[17]	Dickey J M, Paskin A 1969 Phys. Rev. 188 1407 Google Scholar
[18]	Xie G F, Ding D, Zhang G 2018 Adv. Phys.-X 3 1480417 Google Scholar
[19]	Ravichandran J, Yadav A K, Cheaito R, Rossen P B, Soukiassian A, Suresha S J, Duda J C, Foley B M, Lee C-H, Zhu Y, Lichtenberger A W, Moore J E, Muller D A, Schlom D G, Hopkins P E, Majumdar A, Ramesh R, Zurbuchen M A 2014 Nat. Mater. 13 168 Google Scholar
[20]	Simkin M V, Mahan G D 2000 Phys. Rev. Lett. 84 927 Google Scholar
[21]	Maldovan M 2015 Nat. Mater. 14 667 Google Scholar
[22]	Chernatynskiy A, Grimes R W, Zurbuchen M A, Clarke D R, Phillpot S R 2009 Appl. Phys. Lett. 95 161906 Google Scholar
[23]	Chen X K, Xie Z X, Zhou W X, Tang L M, Chen K Q 2016 Appl. Phys. Lett. 109 023101 Google Scholar
[24]	Luckyanova M N, Mendoza J, Lu H, Song B, Huang S, Zhou J, Li M, Dong Y, Zhou H, Garlow J, Wu L, Kirby B J, Grutter A J, Puretzky A A, Zhu Y, Dresselhaus M S, Gossard A, Chen G 2018 Sci. Adv. 338 936 Google Scholar
[25]	Schelling P K, Phillpot S R, Keblinski P 2002 Phys. Rev. B 65 144306 Google Scholar
[26]	刘英光, 边永庆, 韩中合 2020 物理学报 69 033101 Google Scholar Liu Y G, Bian Y Q, Han Z H 2020 Acta. Phys. Sin. 69 033101 Google Scholar
[27]	Chen J, Zhang G, Li B W 2010 Nano Lett. 10 3978 Google Scholar
[28]	Liang T, Zhou M, Zhang P, Yuan P, Yang D G 2020 Int. J. Heat Mass Transf. 151 119395 Google Scholar
[29]	Zhang Z W, Chen Y P, Xie Y, Zhang S B 2016 Appl. Therm. Eng. 102 1075 Google Scholar
[30]	Wang Y, Vallabhaneni A, Hu J, Qiu B, Chen Y P, Ruan X L 2014 Nano Lett. 14 592 Google Scholar
[31]	Bodapati A, Schelling P K, Phillpot S R, Keblinski P 2006 Phys. Rev. B 74 245207 Google Scholar

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不同周期结构硅锗超晶格导热性能研究