Citation: Shaohua Zhang, Liyao Liu, Yingqiao Ma, Chong-an Di. Advances in theoretical calculations of organic thermoelectric materials[J]. Chinese Chemical Letters, ;2024, 35(8): 109749. doi: 10.1016/j.cclet.2024.109749 shu

Advances in theoretical calculations of organic thermoelectric materials

Shaohua Zhang ^{a, b} ,
Liyao Liu ^a ,
Yingqiao Ma ^{a, *,} ,
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

mayingqiao@iccas.ac.cn

dicha@iccas.ac.cn

Received Date: 27 November 2023
Revised Date: 29 February 2024
Accepted Date: 5 March 2024
Available Online: 9 March 2024

Figures(11)

Organic thermoelectric (OTE) materials and devices have garnered significant attention in the past decade for flexible and wearable electronics. Due to the numerous combinations of different backbones, side chains, and functional groups for polymer molecules, further efficient developments of high performance OTEs rely on reverse and rational molecular design as well as fundamental understanding to the structure-property relationship, which both require precise theoretical input. Recently, many theoretical efforts and progresses have been made to predict TE properties and develop high performance OTE materials. Here, we present first the general methods and principles for OTE theoretical calculations. Subsequently, the latest theoretical advances regarding the effects of molecular design, chemical doping, ambipolar charge transport etc., to TE conversion are carefully reviewed. These theoretical advances not only significantly deepen the fundamental understanding of OTEs, but also provide precise guidance to the molecular design of OTE materials. Finally, we propose several perspectives for future theoretical investigations of OTEs.
- Organic thermoelectricity,
- Theoretical study,
- Organic semiconductor,
- Structure-property relation,
- Single-molecular device
1. [1]
  N. Toshima, S. Ichikawa, J. Electron. Mater. 44 (2014) 384–390.
2. [2]
  Q. Zhang, Y. Sun, W. Xu, D. Zhu, Adv. Mater. 26 (2014) 6829–6851. doi: 10.1002/adma.201305371
3. [3]
  E.H. Suh, J.G. Oh, J. Jung, et al., Adv. Energy Mater. 10 (2020) 2002521. doi: 10.1002/aenm.202002521
4. [4]
  J. Wu, Y. Sun, W. Xu, Q. Zhang, Synth. Met. 189 (2014) 177–189182. doi: 10.1016/j.synthmet.2014.01.007
5. [5]
  I. Petsagkourakis, K. Tybrandt, X. Crispin, et al., Sci. Technol. Adv. Mat. 19 (2018) 836–862. doi: 10.1080/14686996.2018.1530938
6. [6]
  K. Shi, F. Zhang, C. Di, et al., J. Pei, J. Am. Chem. Soc. 137 (2015) 6979–6982. doi: 10.1021/jacs.5b00945
7. [7]
  R.A. Schlitz, F.G. Brunetti, A.M. Glaudell, et al., Adv. Mater. 26 (2014) 2825–2830. doi: 10.1002/adma.201304866
8. [8]
  B. Russ, M.J. Robb, F.G. Brunetti, et al., Adv. Mater. 26 (2014) 3473–3477. doi: 10.1002/adma.201306116
9. [9]
  O. Bubnova, Z.U. Khan, A. Malti, et al., Nat. Mater. 10 (2011) 429–433. doi: 10.1038/nmat3012
10. [10]
  I. Petsagkourakis, K. Tybrandt, X. Crispin, et al., Sci. Technol. Adv. Mater. 19 (2018) 836–862. doi: 10.1080/14686996.2018.1530938
11. [11]
  Y. Ma, Y. Zou, C. Di, D. Zhu, Introduction of organic thermoelectrics, in: D. Zhu (Ed.), Organic Thermoelectrics: From Materials to Devices, WILEY-VCH GmbH, Weinheim, 2022, pp. 3–24.
12. [12]
  J. Chen, D. Wang, Z. Shuai, J. Chem. Theory Comput. Theory 8 (2012) 3338–3347. doi: 10.1021/ct3004436
13. [13]
  Y. Ge, R. Liu, Z. Shuai, Appl. Phys. Lett. 118 (2021) 123301. doi: 10.1063/5.0043863
14. [14]
  J. Ding, Z. Liu, W. Zhao, et al., Angew. Chem. Int. Ed. 58 (2019) 18994–18999. doi: 10.1002/anie.201911058
15. [15]
  D. Wang, J. Ding, X. Dai, et al., Adv. Mater. 35 (2023) e2208215. doi: 10.1002/adma.202208215
16. [16]
  J. Han, Y. Jiang, E. Tiernan, et al., Angew. Chem. Int. Ed. 62 (2023) e202219313. doi: 10.1002/anie.202219313
17. [17]
  Z. Yu, Y. Lu, Z. Wang, et al., Sci. Adv. 9 (2023) 3495. doi: 10.1126/sciadv.adf3495
18. [18]
  T. Ma, B. Dong, J.W. Onorato, et al., J. Polym. Sci. 59 (2021) 2797–2808. doi: 10.1002/pol.20210608
19. [19]
  Y. Ge, W.T. Li, J.J. Ren, Z.G. Shuai, J. Chem. Theory Comput. Theory 18 (2022) 6437. doi: 10.1021/acs.jctc.2c00651
20. [20]
  B. Russ, A. Glaudell, J.J. Urban, M.L. Chabinyc, R.A. Segalman, Nat. Rev. Mater. 1 (2016) 16050. doi: 10.1038/natrevmats.2016.50
21. [21]
  H. Bronstein, C.B. Nielsen, B.C. Schroeder, I. McCulloch, Nat. Rev. Chem. 4 (2020) 66–77. doi: 10.1038/s41570-019-0152-9
22. [22]
  J. Liu, L. Qiu, R. Alessandri, et al., Adv. Mater. 30 (2018) 1704630. doi: 10.1002/adma.201704630
23. [23]
  W. Shi, T. Zhao, J. Xi, et al., J. Am. Chem. Soc. 137 (2015) 12929–12938. doi: 10.1021/jacs.5b06584
24. [24]
  C. Yang, Y. Ding, D. Huang, et al., Nat. Commun. 11 (2020) 3292. doi: 10.1038/s41467-020-17063-1
25. [25]
  X. Zhao, D. Madan, Y. Cheng, et al., Adv. Mater. 29 (2017) 1606928. doi: 10.1002/adma.201606928
26. [26]
  Y. Bao, Y. Sun, F. Jiao, W. Hu, Adv. Electron. Mater. 9 (2023) 2201310. doi: 10.1002/aelm.202201310
27. [27]
  L. Ren, P. Gao, J. Funct. Mater. 52 (2021) 2066–2077.
28. [28]
  M.W. Li, Y.Q. Shi, ChemPlusChem 88 (2023) e202300215. doi: 10.1002/cplu.202300215
29. [29]
  D.F. Yuan, W.Y. Liu, X.Z. Zhu, Chem. Soc. Rev. 52 (2023) 3842–3872. doi: 10.1039/D2CS01027E
30. [30]
  J.H. Tang, Y.H. Pai, Z.Q. Liang, ACS Energy Lett. 7 (2022) 4299–4324. doi: 10.1021/acsenergylett.2c02119
31. [31]
  A.D. Scaccabarozzi, A. Basu, F. Anies, et al., Chem. Rev. 122 (2022) 4420–4492. doi: 10.1021/acs.chemrev.1c00581
32. [32]
  Y. Ma, C. Di, D. Zhu, Adv. Physics. Res. 2 (2023) 2300027. doi: 10.1002/apxr.202300027
33. [33]
  X. Bao, S. Hou, Z.X. Wu, et al., J. Mater. Sci. Technol. 148 (2023) 64–74. doi: 10.1016/j.jmst.2022.10.081
34. [34]
  Z. Zhang, N. Qi, Y.C. Wu, Z.Q. Chen, ACS Appl. Mater. Interfaces 13 (2021) 44409–44417. doi: 10.1021/acsami.1c12832
35. [35]
  G.H. Madsen, J. Carrete, M.J. Verstraete, Comput. Phys. Commun. 231 (2018) 140–145. doi: 10.1016/j.cpc.2018.05.010
36. [36]
  G.H. Madsen, D.J. Singh, Comput. Phys. Commun. 175 (2016) 67–71.
37. [37]
  J. Bardeen, W. Shockley, Phys. Rev. 80 (1950) 72–80. doi: 10.1103/PhysRev.80.72
38. [38]
  A. Suwardi, D. Bash, H.K. Ng, et al., J. Mater. Chem. A 7 (2019) 23762–23769. doi: 10.1039/C9TA05967A
39. [39]
  L. Deng, Y. Liu, Y. Zhang, S. Wang, P. Gao, Adv. Funct. Mater. 33 (2022) 2210770.
40. [40]
  O. Badami, C. Medina-Bailon, S. Berrada, et al., Appl. Sci. 9 (2019) 1895. doi: 10.3390/app9091895
41. [41]
  R. Fang, X. Cui, C. Stampfl, S.P. Ringer, R. Zheng, Phys. Chem. Chem. Phys. 22 (2020) 2276–2282. doi: 10.1039/C9CP05828A
42. [42]
  W. Shi, J. Chen, J. Xi, D. Wang, Z. Shuai, Chem. Mater. 26 (2014) 2669–2677. doi: 10.1021/cm500429w
43. [43]
  W. Liang, A.I. Hochbaum, M. Fardy, et al., Nano Lett. 9 (2009) 1689–1693. doi: 10.1021/nl900377e
44. [44]
  A. Shafique, Y.H. Shin, Sci. Rep. 7 (2017) 506. doi: 10.1038/s41598-017-00598-7
45. [45]
  J.E. Northrup, Phys. Rev. B 76 (2007) 245202. doi: 10.1103/PhysRevB.76.245202
46. [46]
  M. Shahid, T. McCarthy-Ward, J. Labram, et al., Chem. Sci. 3 (2012) 181–185. doi: 10.1039/C1SC00477H
47. [47]
  J. Xi, M. Long, L. Tang, D. Wang, Z. Shuai, Nanoscale 4 (2012) 4348–4369. doi: 10.1039/c2nr30585b
48. [48]
  V. Coropceanu, J. Cornil, D.A. da Silva, et al., Chem. Rev. 107 (2007) 926–952. doi: 10.1021/cr050140x
49. [49]
  J.L. Brédas, D. Beljonne, V. Coropceanu, J. Cornil, Chem. Rev. 104 (2004) 4971–5003. doi: 10.1021/cr040084k
50. [50]
  Y.B. Song, C.A. Di, X.D. Yang, et al., J. Am. Chem. Soc. 128 (2006) 15940–15941. doi: 10.1021/ja064726s
51. [51]
  W.Q. Deng, W.A. Goddard, J. Phys. Chem. B 108 (2004) 8614–8621. doi: 10.1021/jp0495848
52. [52]
  G.R. Hutchison, M.A. Ratner, T.J. Marks, J. Am. Chem. Soc. 127 (2005) 2339–2350. doi: 10.1021/ja0461421
53. [53]
  J.E. Norton, J.L. Brédas, J. Am. Chem. Soc. 130 (2008) 12377–12384. doi: 10.1021/ja8017797
54. [54]
  M. Moral, A. Garzón, J. Canales-Vázquez, J.C. Sancho-García, J. Phys. Chem. C 120 (2016) 24583–24596. doi: 10.1021/acs.jpcc.6b07240
55. [55]
  M. Moral, A. Garzón, G. García, J.M. Granadino-Roldán, M. Fernández-Gómez, J. Phys. Chem. C 119 (2015) 4588–4599. doi: 10.1021/jp5120948
56. [56]
  D.P. McMahon, A. Troisi, J. Phys. Chem. Lett. 1 (2010) 941–946. doi: 10.1021/jz1001049
57. [57]
  N. Lu, L. Li, M. Liu, Phys. Chem. Chem. Phys. 19 (2017) 16283. doi: 10.1039/C7CP90124K
58. [58]
  Z. Shuai, L. Wang, Q. Li, Adv. Mater. 23 (2011) 1145–1153. doi: 10.1002/adma.201003503
59. [59]
  L. Dong, C. Bao, S. Hu, et al., Nanomaterials 12 (2022) 1282. doi: 10.3390/nano12081282
60. [60]
  A. Casian, I. Sanduleac, J. Electron. Mater. 43 (2014) 3740–3745. doi: 10.1007/s11664-014-3105-6
61. [61]
  A. Casian, I. Sanduleac, Mater. Today: Proc. 2 (2015) 504–509. doi: 10.1016/j.matpr.2015.05.069
62. [62]
  Y. Wang, J. Zhou, R.G. Yang, J. Phys. Chem. C 115 (2011) 24418–24428. doi: 10.1021/jp208490q
63. [63]
  Y. Ma, A. Chinchore, A. Smith, M. Barral, V. Ferrari, Nano Lett. 18 (2018) 158. doi: 10.1021/acs.nanolett.7b03721
64. [64]
  Y. Ma, D. Hunt, K. Meng, et al., Phys. Rev. Mater. 4 (2020) 064006. doi: 10.1103/PhysRevMaterials.4.064006
65. [65]
  D. Di Nuzzo, C. Fontanesi, R. Jones, et al., Nat. Commun. 6 (2015) 6460. doi: 10.1038/ncomms7460
66. [66]
  C. Li, H. Ma, Z. Tian, Appl. Therm. Eng. 111 (2017) 1441–1447. doi: 10.1016/j.applthermaleng.2016.08.154
67. [67]
  J. Wu, Y. Sun, W. Xu, Q. Zhang, Synth. Met. 26 (2014) 6829–6851.
68. [68]
  Y. Liu, W. Shi, T. Zhao, D. Wang, Z. Shuai, J. Phys. Chem. Lett. 10 (2019) 2493–2499. doi: 10.1021/acs.jpclett.9b00716
69. [69]
  X. Wang, T. Garcia, S. Monaco, B. Schatschneider, N. Marom, CrystEngComm 18 (2016) 7353–7362. doi: 10.1039/C6CE00873A
70. [70]
  S.J. Wang, M. Panhans, I. Lashkov, et al., Sci. Adv. 8 (2022) eabl9264. doi: 10.1126/sciadv.abl9264
71. [71]
  D.B. Zhu, P. Wang, M.X. Wan, et al., Proceedings of the Yamada Conference XV on Physics and Chemistry of Quasi One-Dimensional Conductors, 1986, pp. 281–284.
72. [72]
  E. Dalas, S. Sakkopoulos, E. Vitoratos, J. Mater. Sci. 29 (1994) 4131–4133. doi: 10.1007/BF00355982
73. [73]
  S. Hwang, W.J. Potscavage, Y.S. Yang, et al., Phys. Chem. Chem. Phys. 18 (2016) 29199–29207. doi: 10.1039/C6CP04572C
74. [74]
  J. Wang, Y. Wang, Q. Li, et al., CCS Chem. 3 (2021) 2482–2493. doi: 10.31635/ccschem.021.202101070
75. [75]
  Y. Wang, W. Hao, W. Huang, et al., J. Phys. Chem. Lett. 11 (2020) 3928–3933. doi: 10.1021/acs.jpclett.0c00678
76. [76]
  R. Liu, Y. Ge, D. Wang, Z. Shuai, CCS Chem. 3 (2021) 1477–1483. doi: 10.31635/ccschem.021.202100813
77. [77]
  M. Bashi, H.A. Rahnamaye Aliabad, Opt. Quantum Electron. 53 (2021) 202. doi: 10.1007/s11082-021-02853-8
78. [78]
  Z. Shuai, D. Wang, Q. Peng, H. Geng, Acc. Chem. Res. 47 (2014) 3301–3309. doi: 10.1021/ar400306k
79. [79]
  M. Bürkle, T.J. Hellmuth, F. Pauly, Y. Asai, Phys. Rev. B 91 (2015) 165419. doi: 10.1103/PhysRevB.91.165419
80. [80]
  L. Li, O.Y. Kontsevoi, S.H. Rhim, A.J. Freeman, J. Chem. Phys. 138 (2013) 164503. doi: 10.1063/1.4802033
81. [81]
  Y. Ge, D. Wang, Z. Shuai, Liu, CCS Chem. 3 (2021) 1477–1483. doi: 10.31635/ccschem.021.202100813
82. [82]
  X. Yan, M. Xiong, X.Y. Deng, et al., Nat. Commun. 12 (2021) 5723. doi: 10.1038/s41467-021-26043-y
83. [83]
  M. Upadhyaya, C.J. Boyle, D. Venkataraman, Z. Aksamija, Sci. Rep. 9 (2019) 5820. doi: 10.1038/s41598-019-42265-z
84. [84]
  Y. Lu, Y. Zhang, C. Yang, et al., Nat. Commun. 13 (2022) 7240. doi: 10.1038/s41467-022-34820-6
85. [85]
  W. Shi, D. Wang, Z. Shuai, Adv. Electron. Mater. 5 (2019) 1800882. doi: 10.1002/aelm.201800882
86. [86]
  M. Alsufyani, M.A. Stoeckel, X.X. Chen, et al., Angew. Chem. Int. Ed. 61 (2022) e202113078. doi: 10.1002/anie.202113078
87. [87]
  H. Sadeghi, J. Phys. Chem. C Nanomater. Interfaces 123 (2019) 12556–12562. doi: 10.1021/acs.jpcc.8b12538
88. [88]
  H. Chen, C. Jia, X. Zhu, et al., Nat. Rev. Mater. 8 (2023) 165–185.
89. [89]
  R. Almughathawi, S. Hou, Q. Wu, et al., ACS Sens. 6 (2021) 470–476. doi: 10.1021/acssensors.0c02043
90. [90]
  J.P. Bergfield, M.A. Solis, C.A. Stafford, ACS Nano 4 (2010) 5314–5320. doi: 10.1021/nn100490g
91. [91]
  P. Gehring, J.K. Sowa, C. Hsu, et al., Nat. Nanotechnol. 16 (2021) 426–430. doi: 10.1038/s41565-021-00859-7
92. [92]
  H. Arimatsu, Y. Osada, R. Takagi, T. Fujima, Polymers 13 (2021) 2–8.
93. [93]
  Y. Chumakov, F. Aksakal, A. Dimoglo, A. Ata, S.A. Palomares-Sánchez, J. Electron. Mater. 45 (2016) 3445–3452. doi: 10.1007/s11664-016-4540-3
94. [94]
  E. Yildirim, G. Wu, X. Yong, et al., J. Mater. Chem. C 6 (2018) 5122–5131. doi: 10.1039/C8TC00917A
95. [95]
  J. Wang, L. Liu, F. Wu, et al., ChemSusChem 15 (2022) e202102420. doi: 10.1002/cssc.202102420
96. [96]
  M. Xiong, X. Yan, J.T. Li, et al., Angew. Chem. Int. Ed. 60 (2021) 8189–8197. doi: 10.1002/anie.202015216
97. [97]
  E. Cho, C. Risko, D. Kim, et al., J. Am. Chem. Soc. 134 (2012) 6177–6190. doi: 10.1021/ja210272z
98. [98]
  G.Y. Ge, J.T. Li, J.R. Wang, et al., Adv. Funct. Mater. 32 (2021) 2108289.
99. [99]
  C. Di, W. Xu, D.B. Zhu, Natl. Sci. Rev. 3 (2016) 269–271. doi: 10.1093/nsr/nww040
100. [100]
  W. Jiang, Z.L. Yang, D. Weng, et al., Chin. Chem. Lett. 25 (2014) 849–853. doi: 10.1016/j.cclet.2014.03.031
101. [101]
  S. Luo, Z. Xu, F. Zhong, H. Li, L. Chen, Chin. Chem. Lett. 35 (2024) 109014. doi: 10.1016/j.cclet.2023.109014
102. [102]
  J. Meng, N. Luo, G. Zhang, et al., Chin. Chem. Lett. 34 (2023) 107687. doi: 10.1016/j.cclet.2022.07.030
103. [103]
  N. Sun, Q. Zou, W. Chen, et al., Chin. Chem. Lett. 34 (2023) 108078. doi: 10.1016/j.cclet.2022.108078
104. [104]
  S.H. Talib, Z. Lu, B. Bashir, et al., Chin. Chem. Lett. 34 (2023) 107412. doi: 10.1016/j.cclet.2022.04.010
105. [105]
  Y. Wei, W. Hou, P. Zhang, R.A. Soomro, B. Xu, Chin. Chem. Lett. 33 (2022) 3212–3216. doi: 10.1016/j.cclet.2021.10.035
106. [106]
  D. Yao, Y. Liu, J. Li, H. Zhang, Chin. Chem. Lett. 30 (2019) 277–284. doi: 10.1016/j.cclet.2018.07.012
107. [107]
  G.S. Na, H. Chang, NPJ Comput. 8 (2022) 214. doi: 10.1038/s41524-022-00897-2
108. [108]
  R. Seshadri, T.D. Sparks, APL Mater. 4 (2016) 053206. doi: 10.1063/1.4944682
109. [109]
  L. Lin, Mater. Perform. Charact. 4 (2015) MPC20150014.
110. [110]
  J. Carrete, W. Li, N. Mingo, et al., Phys. Rev. X 4 (2014) 011019.
111. [111]
  G. Hautier, Comput. Mater. Sci. 163 (2019) 108–116. doi: 10.1016/j.commatsci.2019.02.040
112. [112]
  X. Rodríguez-Martínez, E. Pascual-San-José, M. Campoy-Quiles, Energy Environ. Sci. 14 (2021) 3301–3322. doi: 10.1039/D1EE00559F
113. [113]
  X. Jia, H. Yao, Z. Yang, et al., Appl. Phys. Lett. 123 (2023) 203902. doi: 10.1063/5.0175233
114. [114]
  M.Z. Akgul, G. Konstantatos, A.C.S. Appl, Nano Mater. 4 (2021) 2887.
115. [115]
  Y. Xu, L. Jiang, X. Qi, Comput. Mater. Sci. 197 (2021) 110625. doi: 10.1016/j.commatsci.2021.110625
116. [116]
  E. Yildirim, Ö. C. Yelgel, Using Machine Learning Techniques to Discover Novel Thermoelectric Materials, New Materials and Devices for Thermoelectric Power Generation, IntechOpen, 2023, doi: 10.5772/intechopen.1003210.
117. [117]
  G. Han, Y. Sun, Y. Feng, et al., Adv. Electron. Mater. 9 (2023) 2300042. doi: 10.1002/aelm.202300042
1. [1]
  Min Chen , Boyu Peng , Xuyun Guo , Ye Zhu , Hanying Li . Polyethylene interfacial dielectric layer for organic semiconductor single crystal based field-effect transistors. Chinese Chemical Letters, 2024, 35(4): 109051-. doi: 10.1016/j.cclet.2023.109051
2. [2]
  Longlong Geng , Huiling Liu , Wenfeng Zhou , Yong-Zheng Zhang , Hongliang Huang , Da-Shuai Zhang , Hui Hu , Chao Lv , Xiuling Zhang , Suijun Liu . Construction of metal-organic frameworks with unsaturated Cu sites for efficient and fast reduction of nitroaromatics: A combined experimental and theoretical study. Chinese Chemical Letters, 2024, 35(8): 109120-. doi: 10.1016/j.cclet.2023.109120
3. [3]
  Zhihao HE , Jiafu DING , Yunjie WANG , Xin SU . First-principles study on the structure-property relationship of AlX and InX (X=N, P, As, Sb). Chinese Journal of Inorganic Chemistry, 2025, 41(5): 1007-1019. doi: 10.11862/CJIC.20240390
4. [4]
  Zhongchao Zhou , Jian Song , Yinghao Xie , Yuqian Ma , Hong Hu , Hui Li , Lei Zhang , Charles H. Lawrie . DFT calculation for organic semiconductor-based gas sensors: Sensing mechanism, dynamic response and sensing materials. Chinese Chemical Letters, 2025, 36(6): 110906-. doi: 10.1016/j.cclet.2025.110906
5. [5]
  Liu Lin , Zemin Sun , Huatian Chen , Lian Zhao , Mingyue Sun , Yitao Yang , Zhensheng Liao , Xinyu Wu , Xinxin Li , Cheng Tang . Recent Advances in Electrocatalytic Two-Electron Water Oxidation for Green H₂O₂ Production. Acta Physico-Chimica Sinica, 2024, 40(4): 2305019-0. doi: 10.3866/PKU.WHXB202305019
6. [6]
  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
7. [7]
  Kun Tang , Yu-Wu Zhong . Water reduction by an organic single-chromophore photocatalyst. Chinese Journal of Structural Chemistry, 2024, 43(8): 100376-100376. doi: 10.1016/j.cjsc.2024.100376
8. [8]
  Yuting Wu , Haifeng Lv , Xiaojun Wu . Design of two-dimensional porous covalent organic framework semiconductors for visible-light-driven overall water splitting: A theoretical perspective. Chinese Journal of Structural Chemistry, 2024, 43(11): 100375-100375. doi: 10.1016/j.cjsc.2024.100375
9. [9]
  Xu Huang , Kai-Yin Wu , Chao Su , Lei Yang , Bei-Bei Xiao . Metal-organic framework Cu-BTC for overall water splitting: A density functional theory study. Chinese Chemical Letters, 2025, 36(4): 109720-. doi: 10.1016/j.cclet.2024.109720
10. [10]
  Zhilei Zhang , Yanan Sun , Xiaosong Shi , Xiaozhe Yin , Dawei Liu , Erjing Wang , Jie Liu , Yuanyuan Hu , Lang Jiang . Molecular tailoring towards two-dimensional organic crystals at the thickness limit. Chinese Chemical Letters, 2025, 36(9): 110786-. doi: 10.1016/j.cclet.2024.110786
11. [11]
  Ruowen Liang , Chao Zhang , Guiyang Yan . Enhancing CO2 cycloaddition through ligand functionalization: A case study of UiO-66 metal-organic frameworks. Chinese Journal of Structural Chemistry, 2024, 43(2): 100211-100211. doi: 10.1016/j.cjsc.2023.100211
12. [12]
  Chaozheng He , Jia Wang , Ling Fu , Wei Wei . Nitric oxide assists nitrogen reduction reaction on 2D MBene: A theoretical study. Chinese Chemical Letters, 2024, 35(5): 109037-. doi: 10.1016/j.cclet.2023.109037
13. [13]
  Ruike Hu , Kangmin Wang , Junxiang Liu , Jingxian Zhang , Guoliang Yang , Liqiu Wan , Bijin Li . Extended π-conjugated systems by external ligand-assisted C−H olefination of heterocycles: Facile access to single-molecular white-light-emitting and NIR fluorescence materials. Chinese Chemical Letters, 2025, 36(4): 110113-. doi: 10.1016/j.cclet.2024.110113
14. [14]
  Yaojun Li , Yun Li , Shenglong Liao , Yang Li , Shouchun Yin . Revolutionizing cancer therapies with organic photovoltaic non-fullerene acceptors: A deep dive into molecular engineering for advanced phototheranostics. Chinese Chemical Letters, 2025, 36(8): 110832-. doi: 10.1016/j.cclet.2025.110832
15. [15]
  Zeyu Jiang , Yadi Wang , Changwei Chen , Chi He . Progress and challenge of functional single-atom catalysts for the catalytic oxidation of volatile organic compounds. Chinese Chemical Letters, 2024, 35(9): 109400-. doi: 10.1016/j.cclet.2023.109400
16. [16]
  Yanrui Liu , Paramaguru Ganesan , Peng Gao . Harnessing d-f transition rare earth complexes for single layer white organic light emitting diodes. Chinese Journal of Structural Chemistry, 2024, 43(9): 100369-100369. doi: 10.1016/j.cjsc.2024.100369
17. [17]
  Chengcheng Xie , Chengyi Xiao , Hongshuo Niu , Guitao Feng , Weiwei Li . Mesoporous organic solar cells. Chinese Chemical Letters, 2024, 35(11): 109849-. doi: 10.1016/j.cclet.2024.109849
18. [18]
  Jieqiong Xu , Wenbin Chen , Shengkai Li , Qian Chen , Tao Wang , Yadong Shi , Shengyong Deng , Mingde Li , Peifa Wei , Zhuo Chen . Organic stoichiometric cocrystals with a subtle balance of charge-transfer degree and molecular stacking towards high-efficiency NIR photothermal conversion. Chinese Chemical Letters, 2024, 35(10): 109808-. doi: 10.1016/j.cclet.2024.109808
19. [19]
  Brandon Bishop , Shaofeng Huang , Hongxuan Chen , Haijia Yu , Hai Long , Jingshi Shen , Wei Zhang . Artificial transmembrane channel constructed from shape-persistent covalent organic molecular cages capable of ion and small molecule transport. Chinese Chemical Letters, 2024, 35(11): 109966-. doi: 10.1016/j.cclet.2024.109966
20. [20]
  Jing Wang , Zhongliao Wang , Jinfeng Zhang , Kai Dai . Single-layer crystalline triazine-based organic framework photocatalysts with different linking groups for H2O2 production. Chinese Journal of Structural Chemistry, 2023, 42(12): 100202-100202. doi: 10.1016/j.cjsc.2023.100202

Get Citation

PDF

XML

Metrics

PDF Downloads(23)
Abstract views(1338)
HTML views(32)

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