Citation: Shaohua Zhang, Xiaojuan Dai, Wei Hao, Liyao Liu, Yingqiao Ma, Ye Zou, Jia Zhu, Chong-an Di. A first-principles study of the Nernst effect in doped polymer[J]. Chinese Chemical Letters, ;2024, 35(12): 109837. doi: 10.1016/j.cclet.2024.109837 shu

A first-principles study of the Nernst effect in doped polymer

Shaohua Zhang ^{a, b} ,
Xiaojuan Dai ^a ,
Wei Hao ^c ,
Liyao Liu ^a ,
Yingqiao Ma ^{a, *,} ,
Ye Zou ^a ,
Jia Zhu ^{c, *,} ,
Chong-an Di ^{a, *,}

a.
Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
b.
School of Chemical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China
c.
Laboratory of Theoretical and Computational Nanoscience, CAS Center for Excellence in Nanoscience, National Center for Nanoscience and Technology, Chinese Academy of Sciences, Beijing 100190, China

mayingqiao@iccas.ac.cn

zhujia@nanoctr.cn

dicha@iccas.ac.cn

Received Date: 19 February 2024
Revised Date: 21 March 2024
Accepted Date: 26 March 2024
Available Online: 27 March 2024

Figures(4)

Since the discovery of the Nernst effect in 19th century, it has been an important transverse thermoelectric charge transport phenomenon in solid states. Conjugated polymers have recently attracted great attention as promising optoelectronic materials. However, the Nernst effect is yet to be explored for conducting polymers. Here, we report the first theoretical investigations of the Nernst effect in doped conducting polymers by first-principles calculations under the frame work of Fermi-liquid theory. Specifically, the Nernst coefficients of PBTTT are found to be ranging from 0.0029 to 0.039 µV K⁻¹ T⁻¹. They are monotonically decreased with the doping level due to both much enhanced Fermi energy and the decreased charge mobility at high doping level. Our theoretical findings not only enhance our fundamental understanding of the doping mechanism that controls the charge transport properties of conducting polymers, but more importantly, they also offer initial predictions of the transverse thermoelectric conversion capability of conducting polymers. These predictions are crucial for the development of future flexible thermoelectric applications based on the Nernst effect.
- Nernst effect,
- Fermi-liquid theory,
- Conjugated polymers,
- Theoretical calculation,
- Doping mechanisms
1. [1]
  O. Cyr-Choiniere, R. Daou, F. Laliberté, et al., Nature 458 (2009) 743–745. doi: 10.1038/nature07931
2. [2]
  Z. Zhu, H. Yang, B. Fauque, et al., Nat. Phys. 6 (2010) 26–29. doi: 10.1038/nphys1437
3. [3]
  T. Liang, Q. Gibson, J. Xiong, et al., Nat. Commun. 4 (2013) 2696. doi: 10.1038/ncomms3696
4. [4]
  T. Yamashita, Y. Shimoyama, Y. Haga, et al., Nat. Phys. 11 (2015) 17–20. doi: 10.1038/nphys3170
5. [5]
  Y. Yang, Q. Tao, Y. Fang, et al., Nat. Phys. 19 (2023) 379–385. doi: 10.1038/s41567-022-01904-5
6. [6]
  Z. Xu, N. Ong, Y. Wang, et al., Nature 406 (2000) 486–488. doi: 10.1038/35020016
7. [7]
  Y. Wang, S. Ono, Y. Onose, et al., Science 299 (2003) 86–89. doi: 10.1126/science.1078422
8. [8]
  L. Ding, J. Koo, L. Xu, et al., Phys. Rev. X 9 (2019) 041061.
9. [9]
  A. Sakai, S. Minami, T. Koretsune, et al., Nature 581 (2020) 53–57. doi: 10.1038/s41586-020-2230-z
10. [10]
  M. Ikhlas, T. Tomita, T. Koretsune, et al., Nat. Phys. 13 (2017) 1085–1090. doi: 10.1038/nphys4181
11. [11]
  Y. Pan, C. Le, B. He, et al., Nat. Mater. 21 (2022) 203–209. doi: 10.1038/s41563-021-01149-2
12. [12]
  T. Harman, J. Honig, S. Fischler, et al., Appl. Phys. Lett. 4 (1964) 77–79. doi: 10.1063/1.1753970
13. [13]
  X. Li, Z. Zhu, K. Behnia, Adv. Mater. 33 (2021) 2100751. doi: 10.1002/adma.202100751
14. [14]
  Y. Pan, B. He, T. Helm, et al., Nat. Commun. 13 (2022) 3909. doi: 10.1038/s41467-022-31372-7
15. [15]
  K. Behnia, J. Phys. Condens. Matter 21 (2009) 113101. doi: 10.1088/0953-8984/21/11/113101
16. [16]
  K. Behnia, H. Aubin, Rep. Prog. Phys. 79 (2016) 046502. doi: 10.1088/0034-4885/79/4/046502
17. [17]
  Y. Ma, C.A. Di, D. Zhu, Adv. Phys. Res. 2 (2023) 2300027. doi: 10.1002/apxr.202300027
18. [18]
  Q. Zhang, Y. Sun, W. Xu, D. Zhu, Adv. Mater. 26 (2014) 6829–6851. doi: 10.1002/adma.201305371
19. [19]
  K. Kang, S. Watanabe, K. Broch, et al., Nat. Mater. 15 (2016) 896. doi: 10.1038/nmat4634
20. [20]
  Y. Yamashita, J. Tsurumi, M. Ohno, et al., Nature 572 (2019) 634. doi: 10.1038/s41586-019-1504-9
21. [21]
  I.E. Jacobs, Y. Lin, Y.X. Huang, et al., Adv. Mater. 34 (2022) 2102988. doi: 10.1002/adma.202102988
22. [22]
  A.S. Dhoot, J.D. Yuen, M. Heeney, et al., Proc. Natl. Acad. Sci. U. S. A. 103 (2006) 11834–11837. doi: 10.1073/pnas.0605033103
23. [23]
  T. Liu, A. Troisi, Adv. Funct. Mater. 24 (2014) 925–933. doi: 10.1002/adfm.201302069
24. [24]
  D. Alberga, A. Perrier, I. Ciofini, et al., Phys. Chem. Chem. Phys. 17 (2015) 18742–18750. doi: 10.1039/C5CP02769A
25. [25]
  J.E. Northrup, Phys. Rev. B 76 (2007) 245202. doi: 10.1103/PhysRevB.76.245202
26. [26]
  L.H. Li, O.Y. Kontsevoi, S.H. Rhim, A.J. Freeman, J. Chem. Phys. 138 (2013) 164503. doi: 10.1063/1.4802033
27. [27]
  V. Wang, N. Xu, J.C. Liu, et al., Comput. Phys. Commun. 267 (2021) 3928–3933.
28. [28]
  W. Kohn, L.J. Sham, Phys. Rev. 140 (1965) 1133. doi: 10.1103/PhysRev.140.A1133
29. [29]
  J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865–3868. doi: 10.1103/PhysRevLett.77.3865
30. [30]
  J.P. Perdew, J.A. Chevary, S.H. Vosko, et al., Phys. Rev. B 48 (1993) 4978.
31. [31]
  J.D. Pack, H.J. Monkhorst, Phys. Rev. B 16 (1977) 1748–1749. doi: 10.1103/PhysRevB.16.1748
32. [32]
  B.G. Johnson, J. Chem. Phys. 101 (1994) 9202.
33. [33]
  N. Naveas, R. Pulido, C. Marini, et al., J. Chem. Theory Comput. 19 (2023) 8610–8623. doi: 10.1021/acs.jctc.3c00860
34. [34]
  W. Shi, J. Chen, J. Xi, et al., Chem. Mater. 26 (2014) 2669–2677. doi: 10.1021/cm500429w
35. [35]
  Y. Wang, W. Hao, W. Huang, et al., J. Phys. Chem. Lett. 11 (2020) 3928–3933. doi: 10.1021/acs.jpclett.0c00678
36. [36]
  P.J. Price, Phys. Rev. 102 (1956) 1245–1251. doi: 10.1103/PhysRev.102.1245
37. [37]
  S.E. Rezaei, M. Zebarjadi, K. Esfarjani, Comput. Mater. Sci. 225 (2023) 112193. doi: 10.1016/j.commatsci.2023.112193
38. [38]
  I. Proskurin, M. Ogata, J. Phys. Soc. Jpn. 83 (2014) 094705. doi: 10.7566/JPSJ.83.094705
39. [39]
  Y.S. Yang, Q. Tao, Y.Q. Fang, et al., Nat. Phys. 19 (2023) 379. doi: 10.1038/s41567-022-01904-5
40. [40]
  T.J. Aubry, J.C. Axtell, V.M. Basile, et al., Adv. Mater. 31 (2019) 1805647. doi: 10.1002/adma.201805647
1. [1]
  Zhi Zhu , Xiaohan Xing , Qi Qi , Wenjing Shen , Hongyue Wu , Dongyi Li , Binrong Li , Jialin Liang , Xu Tang , Jun Zhao , Hongping Li , Pengwei Huo . Fabrication of graphene modified CeO2/g-C3N4 heterostructures for photocatalytic degradation of organic pollutants. Chinese Journal of Structural Chemistry, 2023, 42(12): 100194-100194. doi: 10.1016/j.cjsc.2023.100194
2. [2]
  Qi Wang , Yicong Gao , Feng Lu , Quli Fan . Preparation and Performance Characterization of the Second Near-Infrared Phototheranostic Probe: A New Design and Teaching Practice of Polymer Chemistry Comprehensive Experiment. University Chemistry, 2024, 39(11): 342-349. doi: 10.12461/PKU.DXHX202404141
3. [3]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
4. [4]
  Xiumei LI , Yanju HUANG , Bo LIU , Yaru PAN . Syntheses, crystal structures, and quantum chemistry calculation of two Ni(Ⅱ) coordination polymers. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 2031-2039. doi: 10.11862/CJIC.20240109
5. [5]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
6. [6]
  Yi Liu , Peng Lei , Yang Feng , Shiwei Fu , Xiaoqing Liu , Siqi Zhang , Bin Tu , Chen Chen , Yifan Li , Lei Wang , Qing-Dao Zeng . Topologically engineering of π-conjugated macrocycles: Tunable emission and photochemical reaction toward multi-cyclic polymers. Chinese Chemical Letters, 2024, 35(10): 109571-. doi: 10.1016/j.cclet.2024.109571
7. [7]
  Jianmei Guo , Yupeng Zhao , Lei Ma , Yongtao Wang . Ultra-long room temperature phosphorescence, intrinsic mechanisms and application based on host-guest doping systems. Chinese Journal of Structural Chemistry, 2024, 43(9): 100335-100335. doi: 10.1016/j.cjsc.2024.100335
8. [8]
  Yikun Wang , Qiaomei Chen , Shijie Liang , Dongdong Xia , Chaowei Zhao , Christopher R. McNeill , Weiwei Li . Near-infrared double-cable conjugated polymers based on alkyl linkers with tunable length for single-component organic solar cells. Chinese Chemical Letters, 2024, 35(4): 109164-. doi: 10.1016/j.cclet.2023.109164
9. [9]
  Jaeyong Ahn , Zhenping Li , Zhiwei Wang , Ke Gao , Huagui Zhuo , Wanuk Choi , Gang Chang , Xiaobo Shang , Joon Hak Oh . Surface doping effect on the optoelectronic performance of 2D organic crystals based on cyano-substituted perylene diimides. Chinese Chemical Letters, 2024, 35(9): 109777-. doi: 10.1016/j.cclet.2024.109777
10. [10]
  Shan Jiang , Lingchen Meng , Wenyue Ma , Qingkai Qi , Wei Zhang , Bin Xu , Leijing Liu , Wenjing Tian . Corrigendum to 'Morphology controllable conjugated network polymers based on AIE-active building block for TNP detection' [Chin. Chem. Lett. 32 (2021) 1037-1040]. Chinese Chemical Letters, 2024, 35(12): 108998-. doi: 10.1016/j.cclet.2023.108998
11. [11]
  Chu Chu , Yuancheng Qin , Cailing Ni , Jianping Zou . Corrigendum to "Halogenated benzothiadiazole-based conjugated polymers as efficient photocatalysts for dye degradation and oxidative coupling of benzylamines" [Chinese Chemical Letters 33 (2022) 2736–2740]. Chinese Chemical Letters, 2025, 36(2): 110616-. doi: 10.1016/j.cclet.2024.110616
12. [12]
  Weihong Ding , Kaiyue Song , Xianglong Li , Xiaoxia Sun . High-temperature-stable RRAMs with well-defined thermal effect mechanisms enable by engineering of robust 2D <100>-oriented organic-inorganic hybrid perovskites. Chinese Chemical Letters, 2025, 36(4): 110495-. doi: 10.1016/j.cclet.2024.110495
13. [13]
  Haiying Jiang , Huilin Guo , Yongliang Cheng , Tongyu Xu , Jiquan Liu , Mingli Peng . Teaching Design of the Nernst Equation Based on the “Flipped Classroom” Method. University Chemistry, 2024, 39(8): 84-90. doi: 10.3866/PKU.DXHX202312091
14. [14]
  Dan-Ying Xing , Xiao-Dan Zhao , Chuan-Shu He , Bo Lai . Kinetic study and DFT calculation on the tetracycline abatement by peracetic acid. Chinese Chemical Letters, 2024, 35(9): 109436-. doi: 10.1016/j.cclet.2023.109436
15. [15]
  Fangwen Peng , Zhen Luo , Yingjin Ma , Haibo Ma . Theoretical study of aromaticity reversal in dimethyldihydropyrene derivatives. Chinese Journal of Structural Chemistry, 2024, 43(5): 100273-100273. doi: 10.1016/j.cjsc.2024.100273
16. [16]
  Shaohua Zhang , Liyao Liu , Yingqiao Ma , Chong-an Di . Advances in theoretical calculations of organic thermoelectric materials. Chinese Chemical Letters, 2024, 35(8): 109749-. doi: 10.1016/j.cclet.2024.109749
17. [17]
  Quan Zhou , Xiao-Min Chen , Xujie Qin , Zhe-Ning Chen , Jun Chen , Wei Zhuang . The counterintuitive aromaticity of bent metallabenzenes: A theoretical exploration. Chinese Chemical Letters, 2025, 36(4): 109770-. doi: 10.1016/j.cclet.2024.109770
18. [18]
  Zixu Xie , Pengfei Zhang , Ziyao Zhang , Chen Chen , Xing Wang . The choice of antimicrobial polymers: Hydrophilic or hydrophobic?. Chinese Chemical Letters, 2024, 35(9): 109768-. doi: 10.1016/j.cclet.2024.109768
19. [19]
  Hanying Li , Wee-Liat Ong . “Super-heterojunctioned” thermoelectric polymers. Chinese Chemical Letters, 2025, 36(2): 110523-. doi: 10.1016/j.cclet.2024.110523
20. [20]
  Lingling Su , Qunyan Wu , Congzhi Wang , Jianhui Lan , Weiqun Shi . Theoretical design of polyazole based ligands for the separation of Am(Ⅲ)/Eu(Ⅲ). Chinese Chemical Letters, 2024, 35(8): 109402-. doi: 10.1016/j.cclet.2023.109402

Get Citation

PDF

XML

Metrics

PDF Downloads(5)
Abstract views(308)
HTML views(12)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142