多孔石墨烯纳米带各向异性和超低热导的理论研究

吴成伟; 任雪; 周五星; 谢国锋

doi:10.7498/aps.71.20211477

摘要

利用非平衡格林函数方法研究了多孔石墨烯纳米带的热输运性质. 结果表明, 由于纳米孔洞的存在, 多孔石墨烯纳米带的热导远低于石墨烯纳米带的热导. 室温下, 锯齿型多孔石墨烯纳米带的热导仅为相同尺寸锯齿型石墨烯纳米带热导的12%. 这是由于多孔石墨烯纳米带中的纳米孔洞导致的声子局域化引起的. 另外, 多孔石墨烯纳米带的热导具有显著的各向异性特征. 相同尺寸下, 扶手椅型多孔石墨烯纳米带的热导是锯齿型多孔石墨烯纳米带的2倍左右. 这是因为锯齿型方向上声子局域比扶手椅型方向上更加强烈, 甚至部分频率的声子被完全局域导致的.

关键词:

Abstract

The thermal transport properties of porous graphene nanoribbons are studied by the non-equilibrium Green's function method. The results show that owing to the existence of nano-pores, the thermal conductance of porous graphene nanoribbons is much lower than that of graphene nanoribbons. At room temperature, the thermal conductance of zigzag porous graphene nanoribbons is only 12% of that of zigzag graphene nanoribbons of the same size. This is due to the phonon localization caused by the nano-pores in the porous graphene nanoribbons. In addition, the thermal conductance of porous graphene nanoribbons has remarkable anisotropy. With the same size, the thermal conductance of armchair porous graphene nanoribbons is about twice higher than that of zigzag porous graphene nanoribbons. This is because the phonon locality in the zigzag direction is stronger than that in the armchair direction, and even part of the frequency phonons are completely localized.

Keywords:

作者及机构信息

1.
湖南科技大学材料科学与工程学院, 湘潭　411201

2.
新能源储存与转换先进材料湖南省重点实验室, 湘潭　411201

通信作者: 周五星, wuxingzhou@hnu.edu.cn

基金项目: 国家自然科学基金(批准号: 12074115, 11874145)资助的课题

Authors and contacts

1.
School of Materials Science and Engineering, Hunan University of Science and Technology, Xiangtan 411201, China

2.
Hunan Provincial Key Laboratory of Advanced Materials for New Energy Storage and Conversion, Hunan University of Science and Technology, Xiangtan 411201, China

Corresponding author: Zhou Wu-Xing, wuxingzhou@hnu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 12074115, 11874145).

文章全文 : translate this paragraph

参考文献

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施引文献

图 1 (a) 多孔石墨烯结构图, 红色代表C原子, 白色代表H原子; (b) 纳米带NPZGNR-1和NPZGNR-2的结构图; (c) 纳米带NPAGNR-1和NPAGNR-2的结构图

Fig. 1. (a) Structures of nano-porous graphene, red atoms represent C, white atoms represent H; (b) structures of NPZGNR-1 and NPZGNR-2; (c) structures of NPAGNR-1 and NPAGNR-2.

下载: 全尺寸图片幻灯片

图 2 AGNR-2和NPAGNR-2的热导和温度的关系(a), 以及对应的声子透射谱图(b); ZGNR-2和NPZGNR-2的热导和温度的关系(c), 以及对应的声子透射谱图(d)

Fig. 2. (a) Thermal conductance of AGNR-2 and NPAGNR-2 with different temperatures; (b) phonon transmission spectrumof AGNR-2 and NPAGNR-2; (c) thermal conductance of ZGNR-2 and NPZGNR-2 with different temperatures; (d) phonon transmission spectrum of ZGNR-2 and NPZGNR-2.

下载: 全尺寸图片幻灯片

图 3 ZGNR-2和NPZGNR-2在频率50 cm^–1, 500 cm^–1, 815 cm^–1下的局域声子态密度图

Fig. 3. LDOS of ZGNR-2 and NPZGNR-2 at 50 cm^–1, 500 cm^–1 and 815 cm^–1.

下载: 全尺寸图片幻灯片

图 4 (a) NPAGNR-1, NPAGNR-2, NPAGNR-3的热导与温度的关系图; (b) NPZGNR-1, NPZGNR-2, NPZGNR-3的热导与温度的关系图

Fig. 4. (a) Thermal conductance of NPAGNR-1, NPAGNR-2 and NPAGNR-3 with different temperatures; (b) thermal conductance of NPZGNR-1, NPZGNR-2 and NPZGNR-3 with different temperatures.

下载: 全尺寸图片幻灯片

图 5 AGNR-2和NPZGNR-3的热导与温度的关系图(a) 以及对应的声子透射谱图(b)

Fig. 5. (a) Thermal conductance of NPAGNR-2 and NPZGNR-3 with different temperatures; (b) the corresponding phonon transmission spectrum.

下载: 全尺寸图片幻灯片

图 6 NPAGNR-2和NPZGNR-3在频率80 cm^–1, 315 cm^–1, 725 cm^–1下的声子局域态密度

Fig. 6. LDOS of NPAGNR-2 and NPZGNR-3 at 80 cm^–1, 315 cm^–1 and 725 cm^–1.

下载: 全尺寸图片幻灯片

map

[1]	Balandin A A, Ghosh S, Bao W Z, Calizo I, Teweldebrhan D, Miao F, Lau C N 2008 Nano Lett. 8 902 Google Scholar
[2]	Xu X, Pereira L F, Wang Y, Wu J, Zhang K, Zhao X, Bae S, Tinh Bui C, Xie R, Thong J T, Hong B H, Loh K P, Donadio D, Li B, Ozyilmaz B 2014 Nat. Commun. 5 3689 Google Scholar
[3]	Gao H, Wang L, Zhao J, Ding F, Lu J 2011 J. Phys. Chem. C 115 3236 Google Scholar
[4]	Sławińska J, Zasada I, Klusek Z 2010 Phys. Rev. B 81 155433 Google Scholar
[5]	Dean C R, Young A F, Meric I, Lee C, Wang L, Sorgenfrei S, Watanabe K, Taniguchi T, Kim P, Shepard K L, Hone J 2010 Nat. Nanotechnol. 5 722 Google Scholar
[6]	Zhang Y, Tang T T, Girit C, Hao Z, Martin M C, Zettl A, Crommie M F, Shen Y R, Wang F 2009 Nature 459 820 Google Scholar
[7]	Zhou S Y, Gweon G H, Fedorov A V, First P N, de Heer W A, Lee D H, Guinea F, Castro Neto A H, Lanzara A 2007 Nat. Mater. 6 770 Google Scholar
[8]	Giovannetti G, Khomyakov P A, Brocks G, Kelly P J, van den Brink J 2007 Phys. Rev. B 76 073103 Google Scholar
[9]	Ohta T, Bostwick A, Seyller T, Horn K, Rotenberg E 2006 Science 313 951 Google Scholar
[10]	Jeon K J, Lee Z, Pollak E, Moreschini L, Bostwick A, Park C M, Mendelsberg R, Radmilovic V, Kostecki R, Richardson T J, Rotenberg E 2011 ACS Nano. 5 1042 Google Scholar
[11]	Kaur S, Narang S B, Randhawa D K K 2017 J. Mater. Res. 32 1149 Google Scholar
[12]	Du L, Nguyen T N, Gilman A, Muniz A R, Maroudas D 2017 Phys. Rev. B 96 245422
[13]	Zhao Y, Yang L, Kong L, Nai M H, Liu D, Wu J, Liu Y, Chiam S Y, Chim W K, Lim C T, Li B, Thong J T L, Hippalgaonkar K 2017 Adv. Func. Mater. 27 1702824 Google Scholar
[14]	Sadeghzadeh S, Rezapour N 2016 Superlattice. Microst. 100 97 Google Scholar
[15]	Nemnes G A, Visan C, Manolescu A 2017 J. Mater. Chem. C 5 4435
[16]	Sadeghi H, Sangtarash S, Lambert C J 2015 Sci. Rep. 5 9514 Google Scholar
[17]	Hu S, An M, Yang N, Li B 2016 Nanotechnology 27 265702 Google Scholar
[18]	Baskin A, Kral P 2011 Sci. Rep. 1 36 Google Scholar
[19]	Hu S, Zhang Z, Jiang P, Ren W, Yu C, Shiomi J, Chen J 2019 Nanoscale 11 11839 Google Scholar
[20]	Xiao Y, Chen Q Y, Ma D K, Yang N, Hao Q 2019 arXiv preprint arXiv: 1910.04913
[21]	Moreno C, Vilas-Varela M, Kretz B, Garcia-Lekue A, Costache M V, Paradinas M, Panighel M, Ceballos G, Valenzuela S O, Peña D, Mugarza A 2018 Science 360 6385
[22]	Mortazavi B, Madjet M E, Shahrokhi M, Ahzi S, Zhuang X, Rabczuk T 2019 Carbon 147 377 Google Scholar
[23]	Hu S, Zhang Z, Jiang P, Chen J, Volz S, Nomura M, Li B 2018 J. Phys. Chem. Lett. 9 3959 Google Scholar
[24]	Feng T, Ruan X 2016 Carbon 101 107 Google Scholar
[25]	Singh D, Shukla V, Ahuja R 2020 Phys. Rev. B 102 075444 Google Scholar
[26]	陈晓彬, 段文晖 2015 64 186302 Google Scholar Chen X B, Duan W H 2015 Acta Phys. Sin. 64 186302 Google Scholar
[27]	吴宇, 蔡绍洪, 邓明森, 孙光宇, 刘文江 2018 67 026501 Google Scholar Wu Y, Cai S H, Deng M S, Sun G Y, Liu W J 2018 Acta Phys. Sin. 67 026501 Google Scholar
[28]	吴宇, 蔡绍洪, 邓明森, 孙光宇, 刘文江, 岑超 2017 66 116501 Google Scholar Wu Y, Cai S H, Deng M S, Sun G Y, Liu W J, Cen C 2017 Acta Phys. Sin. 66 116501 Google Scholar
[29]	姚海峰, 谢月娥, 欧阳滔, 陈元平 2013 62 068102 Google Scholar Yao H F, XieY E, Ouyang T, Chen Y P 2013 Acta Phys. Sin. 62 068102 Google Scholar
[30]	Zhou W X, Chen K Q 2015 Carbon 85 24 Google Scholar
[31]	Qian X, Zhou J, Chen G 2021 Nat. Mater. 20 1188 Google Scholar
[32]	Yamamoto T, Watanabe K 2006 Phys. Rev. Lett. 96 255503 Google Scholar
[33]	Mingo N, Yang L 2003 Phys. Rev. B 68 245406 Google Scholar
[34]	Sevinçli H, Sevik C, Çaın T, Cuniberti G 2013 Nature. Sci. Rep. 3 1228
[35]	Peng Y N, Yu J F, Cao X H, Wu D, Jia P Z, Zhou W X, Chen K Q 2020 Physica E:Low-Dimens. Syst. Nanostruct. 122 114160 Google Scholar
[36]	Gale J. D. 1997 J. Chem. Soc. , Faraday Trans. 93 629 Google Scholar
[37]	Lu Y, Guo J 2012 Appl. Phys. Lett. 101 043112 Google Scholar
[38]	Lindsay L, Broido D A 2010 Phys. Rev. B 81 205441 Google Scholar
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[40]	Brenner D W, Shenderova O A, Harrison J A, Stuart S J, Ni B, Sinnott S B 2002 J. Phys.: Condens. Matter 14 783 Google Scholar
[41]	Chen X K, Hu X Y, Jia P, Xie Z X, Liu J 2021 Int. J. Mech. Sci. 206 106576 Google Scholar
[42]	Li D, Wu Y, Kim P, Shi L, Yang P, Majumdar A 2003 Appl. Phys. Lett. 83 2934 Google Scholar

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多孔石墨烯纳米带各向异性和超低热导的理论研究