Abstract
Excellent thermoelectric performance in molecular junctions requires a high power factor, a low thermal conductance, and a maximum figure of merit (ZT) near the Fermi level. In the present work, we used density functional theory in combination with a nonequilibrium Green’s function to investigate the thermoelectric performance of carbon chain-graphene junctions with both strong-coupling and weak-coupling contact between the electrodes and the molecules. The results revealed that a room temperature ZT of 4 could be obtained for the weak-coupling molecular junction, approximately one order of magnitude higher than that reached by the strong-coupling junction. The reason for this is that strong interfacial scattering suppresses most of the phonon modes in weak-coupling systems, resulting in ultralow phonon thermal conductance. The influence of electrode width, electrode doping, and electrochemical gating on the thermoelectric performance of the weak-coupling system was also investigated, and the results revealed that an excellent thermoelectric performance can be obtained near the Fermi level.
Similar content being viewed by others
References
W. Wu, L. Wang, Y. Li, F. Zhang, L. Lin, S. Niu, D. Chenet, X. Zhang, Y. Hao, T. F. Heinz, J. Hone, and Z. L. Wang, Nature 514, 470 (2014).
Y. Y. Liu, B. L. Li, W. X. Zhou, and K. Q. Chen, Appl. Phys. Lett. 109, 113107 (2016).
Z. L. Yu, Y. Q. Zhao, B. Liu, and M. Q. Cai, Appl. Surf. Sci. 497, 143787 (2019).
L. E. Bell, Science 321, 1457 (2008).
G. Zhang, and Y. W. Zhang, J. Mater. Chem. C 5, 7684 (2017).
Y. J. Zeng, D. Wu, X. H. Cao, W. X. Zhou, L. M. Tang, and K. Q. Chen, Adv. Funct. Mater. 30, 1903873 (2019).
W. X. Zhou, Y. Cheng, K. Q. Chen, G. Xie, T. Wang, and G. Zhang, Adv. Funct. Mater. 30, 1903829 (2019).
G. Yang, Q. X. Yu, H. J. Geng, and Y. X. Wang, Sci. China-Phys. Mech. Astron. 63, 217321 (2019).
J. S. Xiang, S. L. Hu, M. Lyu, W. L. Zhu, C. Y. Ma, Z. Y. Chen, F. Steglich, G. F. Chen, and P. J. Sun, Sci. China-Phys. Mech. Astron. 63, 237011 (2020), arXiv: 1908.00184.
M. Jonson, and G. D. Mahan, Phys. Rev. B 21, 4223 (1980).
B. Kubala, J. König, and J. Pekola, Phys. Rev. Lett. 100, 066801 (2008), arXiv: 0709.4181.
P. Murphy, S. Mukerjee, and J. Moore, Phys. Rev. B 78, 161406 (2008), arXiv: 0805.3374.
Z. X. Xie, J. Z. Liu, X. Yu, H. B. Wang, Y. X. Deng, K. M. Li, and Y. Zhang, J. Appl. Phys. 117, 114308 (2015).
Z. X. Xie, Y. Zhang, X. Yu, K. M. Li, and Q. Chen, J. Appl. Phys. 115, 104309 (2014).
L. Shi, D. Yao, G. Zhang, and B. Li, Appl. Phys. Lett. 96, 173108 (2010).
H. Sadeghi, S. Sangtarash, and C. J. Lambert, 2D Mater. 4, 015012 (2016).
C. C. Chen, Z. Li, L. Shi, and S. B. Cronin, Nano Res. 8, 666 (2015).
P. Z. Jia, Y. J. Zeng, D. Wu, H. Pan, X. H. Cao, W. X. Zhou, Z. X. Xie, J. X. Zhang, and K. Q. Chen, J. Phys.-Condens. Matter 32, 055302 (2020).
Q. Li, K. Q. Chen, and L. M. Tang, Phys. Rev. Appl. 13, 014064 (2020).
Y. Yokomizo, and J. Nakamura, Appl. Phys. Lett. 103, 113901 (2013).
Z. X. Xie, X. K. Chen, X. Yu, Y. Zhang, H. B. Wang, and L. F. Zhang, Sci. China-Phys. Mech. Astron. 60, 107821 (2017).
X. K. Chen, J. Liu, Z. X. Xie, Y. Zhang, Y. X. Deng, and K. Q. Chen, Appl. Phys. Lett. 113, 121906 (2018).
Y. Y. Liu, Y. J. Zeng, P. Z. Jia, X. H. Cao, X. Jiang, and K. Q. Chen, J. Phys.-Condens. Matter 30, 275701 (2018).
K. Yang, Y. Chen, R. D’Agosta, Y. Xie, J. Zhong, and A. Rubio, Phys. Rev. B 86, 045425 (2012), arXiv: 1204.1445.
Z. X. Xie, L. M. Tang, C. N. Pan, K. M. Li, K. Q. Chen, and W. Duan, Appl. Phys. Lett. 100, 073105 (2012).
K. J. Erickson, F. Léonard, V. Stavila, M. E. Foster, C. D. Spataru, R. E. Jones, B. M. Foley, P. E. Hopkins, M. D. Allendorf, and A. A. Talin, Adv. Mater. 27, 3453 (2015).
L. P. Tang, Q. Z. Li, C. X. Zhang, F. Ning, W. X. Zhou, L. M. Tang, and K. Q. Chen, J. Magn. Magn. Mater. 488, 165354 (2019).
J. Khan, Y. Liu, T. Zhao, H. Geng, W. Xu, and Z. Shuai, J Comput Chem 39, 2582 (2018).
P. Reddy, S. Y. Jang, R. A. Segalman, and A. Majumdar, Science 315, 1568 (2007).
A. Saraiva-Souza, M. Smeu, L. Zhang, A. G. Souza Filho, H. Guo, and M. A. Ratner, J. Am. Chem. Soc. 136, 15065 (2014).
G. Kuang, S. Z. Chen, L. Yan, K. Q. Chen, X. Shang, P. N. Liu, and N. Lin, J. Am. Chem. Soc. 140, 570 (2018).
D. Wu, X. H. Cao, S. Z. Chen, L. M. Tang, Y. X. Feng, K. Q. Chen, and W. X. Zhou, J. Mater. Chem. A 7, 19037 (2019).
D. Nozaki, H. Sevinçli, W. Li, R. Gutiérrez, and G. Cuniberti, Phys. Rev. B 81, 235406 (2010).
L. Cui, S. Hur, Z. A. Akbar, J. C. Klöckner, W. Jeong, F. Pauly, S. Y. Jang, P. Reddy, and E. Meyhofer, Nature 572, 628 (2019).
X. H. Cao, D. Wu, Y. X. Feng, W. X. Zhou, L. M. Tang, and K. Q. Chen, J. Phys.-Condens. Matter 31, 345303 (2019).
M. H. Garner, H. Li, Y. Chen, T. A. Su, Z. Shangguan, D. W. Paley, T. Liu, F. Ng, H. Li, S. Xiao, C. Nuckolls, L. Venkataraman, and G. C. Solomon, Nature 558, 415 (2018).
H. Nakamura, T. Ohto, T. Ishida, and Y. Asai, J. Am. Chem. Soc. 135, 16545 (2013).
M. Famili, I. M. Grace, Q. Al-Galiby, H. Sadeghi, and C. J. Lambert, Adv. Funct. Mater. 28, 1703135 (2018).
J. A. Malen, P. Doak, K. Baheti, T. D. Tilley, R. A. Segalman, and A. Majumdar, Nano Lett. 9, 1164 (2009).
J. R. Widawsky, W. Chen, H. Vázquez, T. Kim, R. Breslow, M. S. Hybertsen, and L. Venkataraman, Nano Lett. 13, 2889 (2013).
H. Sadeghi, S. Sangtarash, and C. Lambert, Nano Lett. 17, 4611 (2017).
Q. Xu, G. Scuri, C. Mathewson, P. Kim, C. Nuckolls, and D. Bouilly, Nano Lett. 17, 5335 (2017).
R. Miao, H. Xu, M. Skripnik, L. Cui, K. Wang, K. G. L. Pedersen, M. Leijnse, F. Pauly, K. Wärnmark, E. Meyhofer, P. Reddy, and H. Linke, Nano Lett. 18, 5666 (2018).
N. D. Lang, and P. Avouris, Phys. Rev. Lett. 81, 3515 (1998).
C. S. Casari, M. Tommasini, R. R. Tykwinski, and A. Milani, Nanoscale 8, 4414 (2016).
Z. Zhang, C. Guo, D. J. Kwong, J. Li, X. Deng, and Z. Fan, Adv. Funct. Mater. 23, 2765 (2013).
J. Zeng, and K. Q. Chen, Carbon 104, 20 (2016).
X. Liu, G. Zhang, and Y. W. Zhang, J. Phys. Chem. C 119, 24156 (2015).
M. Bürkle, T. J. Hellmuth, F. Pauly, and Y. Asai, Phys. Rev. B 91, (2015).
X. H. Cao, W. X. Zhou, C. Y. Chen, L. M. Tang, M. Long, and K. Q. Chen, Sci. Rep. 7, 10842 (2017).
M. Noori, H. Sadeghi, and C. J. Lambert, Nanoscale 9, 5299 (2017).
M. Brandbyge, J. L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Phys. Rev. B 65, 165401 (2002), arXiv: cond-mat/0110650.
J. Taylor, H. Guo, and J. Wang, Phys. Rev. B 63, 245407 (2001).
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
K. Lee, É. D. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B 82, 081101 (2010), arXiv: 1003.5255.
C. X. Zhang, Q. Li, L. M. Tang, K. Yang, J. Xiao, K. Q. Chen, and H. X. Deng, J. Mater. Chem. C 7, 6052 (2019).
Y. Meir, and N. S. Wingreen, Phys. Rev. Lett. 68, 2512 (1992).
K. S. Thygesen, Phys. Rev. B 73, 035309 (2006), arXiv: cond-mat/0509317.
K. K. Saha, T. Markussen, K. S. Thygesen, and B. K. Nikolić, Phys. Rev. B 84, 041412 (2011).
Y. Xu, X. Chen, J. S. Wang, B. L. Gu, and W. Duan, Phys. Rev. B 81, 195425 (2010).
Y. Dubi, and M. di Ventra, Rev. Mod. Phys. 83, 131 (2011).
X. K. Chen, and K. Q. Chen, J. Phys.-Condens. Matter 32, 153002 (2020).
Z. W. Tan, J. S. Wang, and C. K. Gan, Nano Lett. 11, 214 (2010), arXiv: 1007.1831.
L. P. Tang, L. M. Tang, D. Wang, H. X. Deng, and K. Q. Chen, J. Phys.-Condens. Matter 30, 465301 (2018).
D. Li, J. He, G. Ding, Q. Q. Tang, Y. Ying, J. He, C. Zhong, Y. Liu, C. Feng, Q. Sun, H. Zhou, P. Zhou, and G. Zhang, Adv. Funct. Mater. 28, 1801685 (2018).
Y. X. Deng, S. Z. Chen, Y. Zeng, Y. Feng, W. X. Zhou, L. M. Tang, and K. Q. Chen, Org. Electron. 63, 310 (2018).
H. S. Kim, T. H. Kim, and Y. H. Kim, Carbon 142, 107 (2019).
A. Milani, A. Lucotti, V. Russo, M. Tommasini, F. Cataldo, A. Li Bassi, and C. S. Casari, J. Phys. Chem. C 115, 12836 (2011).
J. Björk, F. Hanke, C. A. Palma, P. Samori, M. Cecchini, and M. Persson, J. Phys. Chem. Lett. 1, 3407 (2010).
G. Kiršanskas, Q. Li, K. Flensberg, G. C. Solomon, and M. Leijnse, Appl. Phys. Lett. 105, 233102 (2014), arXiv: 1411.1775.
Y. Xu, X. Chen, B. L. Gu, and W. Duan, Appl. Phys. Lett. 95, 233116 (2009), arXiv: 0910.3267.
J. Li, Z. H. Zhang, M. Qiu, C. Yuan, X. Q. Deng, Z. Q. Fan, G. P. Tang, and B. Liang, Carbon 80, 575 (2014).
Y. Li, M. Baghernejad, A. G. Qusiy, D. Zsolt Manrique, G. Zhang, J. Hamill, Y. Fu, P. Broekmann, W. Hong, T. Wandlowski, D. Zhang, and C. Lambert, Angew. Chem. Int. Ed. 54, 13586 (2015).
Q. H. Al-Galiby, H. Sadeghi, D. Z. Manrique, and C. J. Lambert, Nanoscale 9, 4819 (2017).
J. Bai, A. Daaoub, S. Sangtarash, X. Li, Y. Tang, Q. Zou, H. Sadeghi, S. Liu, X. Huang, Z. Tan, J. Liu, Y. Yang, J. Shi, G. Mészáros, W. Chen, C. Lambert, and W. Hong, Nat. Mater. 18, 364 (2019).
Author information
Authors and Affiliations
Corresponding authors
Additional information
This work was supported by the National Key Research and Development Program of China (Grant No. 2017YFB0701602), and the National Natural Science Foundation of China (Grant No. 11674092). The authors would like to thank Enago for the English language review. The work was carried out at the National Supercomputer Center in Changsha.
Rights and permissions
About this article
Cite this article
Wu, D., Cao, XH., Jia, PZ. et al. Excellent thermoelectric performance in weak-coupling molecular junctions with electrode doping and electrochemical gating. Sci. China Phys. Mech. Astron. 63, 276811 (2020). https://doi.org/10.1007/s11433-019-1528-y
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s11433-019-1528-y