First-principle study on quantum thermal transport in a polythiophene chain

Wu Yu; Cai Shao-Hong; Deng Ming-Sen; Sun Guang-Yu; Liu Wen-Jiang

doi:10.7498/aps.67.20171198

Abstract

Bulk polythiophene material is usually regarded as thermal insulator because it has low thermal conductivity (less than 1 Wm-1K-1). However, the report demonstrates that along the amorphous polythiophene nanofiber axis, the pure polythiophene nanofibers have high thermal conductivity (more than 4.4 Wm-1K-1), which is obviously higher than that of the bulk polythiophene material. In order to throw light on this situation, molecular dynamics (MD) method is used to detect the high thermal conductivity of a polythiophene chain. However, the MD method is highly sensitive to the choice of empirical potential function or simulation method. Even if the same potential function (ReaxFF potential function) is adopted, the thermal conductivity of a polythiophene chain could also have obviously different results. To overcome the instability of MD method, we use the first-principles to calculate the force constant tensor. In such a case the properties of quantum mechanics in a polythiophene chain can be reflected. In our algorithm, several disadvantages of MD that different potential functions or different simulation methods probably lead to very different thermal conductivities for the same transport system are avoided. Based on the density functional theory (DFT), the central insertion scheme (CIS) method and nonequilibrium Green's function (NEGF) approach are used to evaluate the isotope effect on thermal transport in a polythiophene chain, which includes 448 atoms in a scattering region and has a length of 25.107 nm. It is found that the thermal conductivity of a 32-nm-long pure polythiophene chain reaches 30.2 Wm-1K-1, which is close to the thermal conductivity of lead at room temperature. The reduction of average thermal conductance caused by C atom impurity is more remarkable than by S for a pure polythiophene chain when the mixing ratios of 13C to 12C and 36S to 32S are equal. The most outstanding isotope effect on quantum thermal transport appears when the mixing ratio of 13C to 12C is 1:1. It will cause the average thermal conductance to decrease by at least 30% in the polythiophene chain at room temperature. Moreover, we find that the thermal conductance of a pure polythiophene chain is inversely proportional to the atomic weight of carbon, and increases nonlinearly with the increasing atomic weight of sulfur. It is of significance to optimize the thermal conductance properties of polythiophene function material.

Keywords:

Authors and contacts

1.
College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China;
2.
Institute of Applied Physics, School of Physics and Electronic Science, Guizhou Education University, Guiyang 550018, China;
3.
Guizhou Provincial Key Laboratory of Computational Nano-material Science, Guizhou Education University, Guiyang 550018, China;
4.
Guizhou Provincial Key Laboratory of Economic System Simulation, Guizhou University of Finance and Economics, Guiyang 550025, China

Corresponding author: Cai Shao-Hong, caish@mail.gufe.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11264005), the Foundation of Science and Technology Department of Guizhou Province, China (Grant No.[2012]2292), and the Natural Science Foundation of the Education Department of Guizhou Province, China (Grant No.[2014]307).

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[38]	Hu M, Giapis K P, Goicochea J V, Zhang X, Poulikakos D 2011 Nano Lett. 11 618
[39]	Liu Y Y, Zhou W X, Tang L M, Chen K Q 2014 Appl. Phys. Lett. 105 203111
[40]	Zhou W X, Chen K Q 2014 Nature. Sci. Rep. 4 7150
[41]	Zhou W X, Chen K Q 2015 Carbon 85 24

Cited By

[1]	Reecht G, Scheurer F, Speisser V, Dappe Y J, Mathevet F, Schull G 2014 Phys. Rev. Lett. 112 047403
[2]	Bulumulla C, Du J, Washington K E, Kularatne R N, Nguyen H Q, Michael C B, Stefan M C 2017 J. Mater. Chem. A 5 2473
[3]	Singh V, Bougher T L, Weathers A, Singh V, Bougher T L, Weathers A, Cai Y, Bi K, Pettes M T, McMenamin S A, Lv W, Resler D P, Gattuso T R, Altman D H, Sandhage K H, Shi L, Henry A, Cola B A 2014 Nature Nanotech. 9 384
[4]	Cowen L M, Atoyo J, Carnie M J, Baran D, Schroeder B C 2017 ECS J. Solid State Sci. Technol. 6 3080
[5]	Chen X B, Duan W H 2015 Acta Phys. Sin. 64 186302 (in Chinese)[陈晓彬,段文晖 2015 64 186302]
[6]	Bouzzine S M, Salgado-Morn G, Hamidi M, Bouachrine M, Pacheco A G, Glossman-Mitnik D 2015 J. Chem. 2015 296386
[7]	Tan Z W, Wang J S, Chee K G 2011 Nano Lett. 11 214
[8]	Xu Y, Chen X B, Gu B L, Duan W H 2009 Appl. Phys. Lett. 95 233116
[9]	Xie Z X, Tang L M, Pan C N, Li K M, Chen K Q, Duan W H 2012 Appl. Phys. Lett. 100 073105
[10]	Ouyang T, Chen Y P, Xie Y, Wei X L, Yang K K, Yang P, Zhong J X 2010 Phys. Rev. B 82 245403
[11]	Zhang H J, Lee G, Fonseca A F, Borders T L, Cho K 2010 J. Nanomater. 7 537657
[12]	Sevinli H, Sevik C, aın T, Cuniberti G 2013 Nature. Sci. Rep. 3 1228
[13]	Chen S S, Wu Q Z, Mishra C, Kang J Y, Zhang H J, Cho K, Cai W W, Balandin A A, Ruoff R S 2012 Nature Mater. 11 203
[14]	Chang C W, Fennimore A M, Afanasiev A, Okawa D, Ikuno T, Garcia H, Li D Y, Majumdar A, Zettl A 2006 Phys. Rev. Lett. 97 085901
[15]	Shen S, Henry A, Tong J, Zheng R T, Chen G 2010 Nature Nanotech. 5 251
[16]	Jiang J W, Zhao J H, Zhou K, Rabczuk T 2012 J. Appl. Phys. 111 124304
[17]	Lv W, Winters M, Deangelis F, Weinberg G, Henry A 2017 J. Phys. Chem. A 121 5586
[18]	Gao B, Jiang J, Liu K, Wu Z Y, Lu W, Luo Y 2007 J. Comput. Chem. 29 434
[19]	Jiang J, Liu K, Lu W, Luo Y 2006 J. Chem. Phys. 124 214711
[20]	Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 245407
[21]	Wang J S, Wang J, L J T 2008 Eur. Phys. J. B 62 381
[22]	Yamamoto T, Watanabe S, Watanabe K 2004 Phys. Rev. Lett. 92 075502
[23]	Mingo N, Yang L 2003 Phys. Rev. B 68 245406
[24]	Satoh M, Yamasaki H, Aoki S, Yoshino K 1988 Mol. Cryst. Liq. Cryst. Inc. Nonlinear Opt. 159 289
[25]	Mingo N, Stewart D A, Broido D A, Srivastava D 2008 Phys. Rev. B 77 033418
[26]	Nikolić B K, Saha K K, Markussen T, Thygesen K S 2012 J. Comput. Electron. 11 78
[27]	Hu W P, Jiang J, Nakashima H, Luo Y, Kashimura Y, Chen K Q, Shuai Z, Furukawa K, Lu W, Liu Y Q, Zhu D B, Torimitsu K 2006 Phys. Rev. Lett. 96 027801
[28]	Jiang J, Gao B, Han T T, Fu Y 2009 Appl. Phys. Lett. 94 092110
[29]	Jiang J, Sun L, Gao B, Wu Z Y, Lu W, Yang J L, Luo Y 2010 J. Appl. Phys. 108 094303
[30]	Savic I, Mingo N, Stewart D A 2008 Phys. Rev. Lett. 101 165502
[31]	Stewart D A, Savic I, Mingo N 2009 Nano Lett. 9 81
[32]	Markussen T, Jauho A P, Brandbyge M 2009 Phys. Rev. B 79 035415
[33]	Markussen T, Rurali R, Jauho A P, Brandbyge M 2007 Phys. Rev. Lett. 99 076803
[34]	Rego L G C, Kirczenow G 1998 Phys. Rev. Lett. 81 232
[35]	Fu M X, Shi G Q, Chen F G, Hong X Y 2002 Phys. Chem. Chem. Phys. 4 2685
[36]	Jiang J W, Lan J H, Wang J S, Li B W 2010 J. Appl. Phys. 107 054314
[37]	Yang N, Zhang G, Li B W 2008 Nano Lett. 8 276
[38]	Hu M, Giapis K P, Goicochea J V, Zhang X, Poulikakos D 2011 Nano Lett. 11 618
[39]	Liu Y Y, Zhou W X, Tang L M, Chen K Q 2014 Appl. Phys. Lett. 105 203111
[40]	Zhou W X, Chen K Q 2014 Nature. Sci. Rep. 4 7150
[41]	Zhou W X, Chen K Q 2015 Carbon 85 24

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Vol. 67, Issue 2 - 2018-01-20

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