Citation: 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[J]. Chinese Chemical Letters, ;2025, 36(6): 110906. doi: 10.1016/j.cclet.2025.110906 shu

DFT calculation for organic semiconductor-based gas sensors: Sensing mechanism, dynamic response and sensing materials

Zhongchao Zhou ^{a, b} ,
Jian Song ^{a, b, *,} ,
Yinghao Xie ^a ,
Yuqian Ma ^{a, b} ,
Hong Hu ^{a, b} ,
Hui Li ^{c, *,} ,
Lei Zhang ^{a, b, *,} ,
Charles H. Lawrie ^{b, d, *,}

a.
School of Microelectronics, Shanghai University, Shanghai 201800, China
b.
Sino-Swiss Institute of Advanced Technology (SSIAT), Shanghai University, Shanghai 201800, China
c.
State Key Laboratory of High Performance Ceramics and Superfine Microstructures, Shanghai Institute of Ceramics Chinese Academy of Sciences, Shanghai 200050, China
d.
Molecular Oncology Group, Biodonostia Research Institute, Paseo Doctor Begiristain, San Sebastián 20014, Spain

Received Date: 12 October 2024
Revised Date: 25 January 2025
Accepted Date: 27 January 2025
Available Online: 28 January 2025

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Organic semiconductor materials have demonstrated extensive potential in the field of gas sensors due to the advantages including designable chemical structure, tunable physical and chemical properties. Through density functional theory (DFT) calculations, researchers can investigate gas sensing mechanisms, optimize, and predict the electronic structures and response characteristics of these materials, and thereby identify candidate materials with promising gas sensing applications for targeted design. This review concentrates on three primary applications of DFT technology in the realm of organic semiconductor-based gas sensors: (1) Investigating the sensing mechanisms by analyzing the interactions between gas molecules and sensing materials through DFT, (2) simulating the dynamic responses of gas molecules, which involves the behavior on the sensing interface using DFT combined with other computational methods to explore adsorption and diffusion processes, and (3) exploring and designing sensitive materials by employing DFT for screening and predicting chemical structures, thereby developing new sensing materials with exceptional performance. Furthermore, this review examines current research outcomes and anticipates the extensive application prospects of DFT technology in the domain of organic semiconductor-based gas sensors. These efforts are expected to provide valuable insights for further in-depth exploration of DFT applications in sensor technology, thereby fostering significant advancements and innovations in the field.
- Density functional theory (DFT),
- Organic semiconductor-based gas sensors,
- Sensing mechanism,
- Dynamic response,
- Sensing materials
1. [1]
  I. Banga, A. Paul, D.C. Poudyal, S. Muthukumar, S. Prasad, ACS Sens. 22 (2023) 3307–3319. doi: 10.1021/acssensors.3c00959
2. [2]
  M. Javaida, A. Haleema, S. Raba, R.P. Singh, R. Suman, Sens. Int. 2 (2021) 100121. doi: 10.1016/j.sintl.2021.100121
3. [3]
  S. Uma, M.K. Shobana, Sens. Actuat. A: Phys. 349 (2023) 114044. doi: 10.1016/j.sna.2022.114044
4. [4]
  H. Yuan, N. Li, W. Fan, H. Cai, D. Zhao, Adv. Sci. 9 (2022) 2104374. doi: 10.1002/advs.202104374
5. [5]
  M. Wusiman, F. Taghipour, Crit. Rev. Solid State Mater. Sci. 3 (2022) 415–434.
6. [6]
  Y. Deng, Chin. Chem. Lett. 31 (2020) 2027–2028. doi: 10.1016/j.cclet.2020.05.039
7. [7]
  J. Wei, J. Li, C. Yu, et al., Chin. Chem. Lett. 32 (2021) 2463–2468. doi: 10.1016/j.cclet.2021.03.017
8. [8]
  X. Ma, X. Dai, L. Xiang, et al., Chin. Chem. Lett. 35 (2024) 108734. doi: 10.1016/j.cclet.2023.108734
9. [9]
  X. Xing, X. Chen, Z. Li, et al., Chin. Chem. Lett. 35 (2024) 109230. doi: 10.1016/j.cclet.2023.109230
10. [10]
  W. Kohn, L.J. Sham, Phys. Rev. 140 (1965) A1133–A1138. doi: 10.1103/PhysRev.140.A1133
11. [11]
  H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13 (1976) 5188. doi: 10.1103/PhysRevB.13.5188
12. [12]
  R. Car, M. Parrinello, Phys. Rev. Lett. 55 (1985) 2471. doi: 10.1103/PhysRevLett.55.2471
13. [13]
  J.P. Perdew, J.A. Chevary, S.H. Vosko, et al., Phys. Rev. B 46 (1992) 6671. doi: 10.1103/PhysRevB.46.6671
14. [14]
  J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865. doi: 10.1103/PhysRevLett.77.3865
15. [15]
  S.Grimme, J.Antony, S. Ehrlich, H. Krieg, J. Chem. Phys. 132 (2010) 154104. doi: 10.1063/1.3382344
16. [16]
  R.O. Jones, Rev. Mod. Phys. 87 (2015) 879. doi: 10.1103/RevModPhys.87.897
17. [17]
  E.S. Penev, N. Marzari, B.I. Yakobso, ACS Nano 15 (2021) 5959–5976. doi: 10.1021/acsnano.0c10504
18. [18]
  R. Behjatmanesh-Ardakani, Mol. Catal. 455 (2018) 239–249. doi: 10.1016/j.mcat.2018.06.008
19. [19]
  P. Hohenberg, W. Kohn, Phys. Rev. 136 (1964) B864. doi: 10.1103/PhysRev.136.B864
20. [20]
  N. Marzari, A. Ferretti, C. Wolverton, Nat. Mater. 20 (2021) 736–749. doi: 10.1038/s41563-021-01013-3
21. [21]
  S.C. Shen, E. Khare, N.A. Lee, et al., Chem. Rev. 123 (2023) 2242–2275. doi: 10.1021/acs.chemrev.2c00479
22. [22]
  S. Axelrod, D. Schwalbe-Koda, S. Mohapatra, et al., Acc. Mater. Res. 3 (2022) 343–357. doi: 10.1021/accountsmr.1c00238
23. [23]
  S.G. Louie, Y.H. Chan, F.H. da Jornada, Z. Li, D.Y. Qiu, Nat. Mater. 20 (2021) 728–735. doi: 10.1038/s41563-021-01015-1
24. [24]
  J.H. Li, J. Wu, Y.X. Yu, Appl. Surf. Sci. 546 (2021) 149104. doi: 10.1016/j.apsusc.2021.149104
25. [25]
  S. Bai, T. Guo, Y. Zhao, et al., J. Mater. Chem. A 1 (2013) 11335–11342. doi: 10.1039/c3ta11516j
26. [26]
  Z.Y. Song, Y.Y. Li, et al., TrAC Trend. Anal. Chem. 160 (2023) 116977. doi: 10.1016/j.trac.2023.116977
27. [27]
  D. Jana, C.L. Sun, L.C. Chen, K.H. Chen, Prog. Mater. Sci. 58 (2013) 565–635. doi: 10.1016/j.pmatsci.2013.01.003
28. [28]
  E.S. Penev, N. Marzari, B.I. Yakobson, ACS Nano 15 (2021) 5959–5976. doi: 10.1021/acsnano.0c10504
29. [29]
  M.J.S. Spencer, Prog. Mater. Sci. 57 (2012) 437–486. doi: 10.1016/j.pmatsci.2011.06.001
30. [30]
  M. Chen, H. Zhang, H. Li, et al., Coordin. Chem. Rev. 503 (2024) 215653. doi: 10.1016/j.ccr.2023.215653
31. [31]
  Z.Y. Song, Y.Y. Li, W. Duan, et al., Trend. Anal. Chem. 160 (2023) 116977. doi: 10.1016/j.trac.2023.116977
32. [32]
  W. Wei, W. Li, L. Wang, Sens. Actuat. B: Chem. 263 (2018) 502–507. doi: 10.1016/j.snb.2018.02.108
33. [33]
  T.E. Gber, C.A. Agida, H. Louis, et al., Talanta Open 8 (2023) 100252. doi: 10.1016/j.talo.2023.100252
34. [34]
  S.M. Aghaei, A. Aasi, S. Farhangdoust, B. Panchapakesan, Appl. Surf. Sci. 536 (2021) 147756. doi: 10.1016/j.apsusc.2020.147756
35. [35]
  J. Song, T. Guo, C. Huang, et al., Chem. Eng. J. 446 (2022) 137097. doi: 10.1016/j.cej.2022.137097
36. [36]
  B. Li, Y. Li, P. Ma, Org. Electron. 114 (2023) 106749. doi: 10.1016/j.orgel.2023.106749
37. [37]
  C. Liu, H. Tai, P. Zhang, et al., Sens. Actuat. B: Chem. 246 (2017) 85–95. doi: 10.1016/j.snb.2017.01.046
38. [38]
  A.S. Rad, P. Valipour, Synth. Met. 209 (2015) 502–511. doi: 10.1016/j.synthmet.2015.08.021
39. [39]
  A. Marutaphan, Y. Seekaew, C. Wongchoosuk, Nanoscale Res. Lett. 12 (2017) 90. doi: 10.1186/s11671-017-1878-2
40. [40]
  H. Sajid, F. Ullah, K. Ayub, T. Mahmood, J. Mol. Graph. Model. 97 (2020) 107569. doi: 10.1016/j.jmgm.2020.107569
41. [41]
  I. Hasanzadeh, M.J. Eskandari, H. Daneshmand, Diam. Relat. Mater. 130 (2022) 109484. doi: 10.1016/j.diamond.2022.109484
42. [42]
  I.O. Amodu, M. Raimi, M.N. Ogbogu, et al., Mater. Today Commun. 38 (2024) 108363. doi: 10.1016/j.mtcomm.2024.108363
43. [43]
  Z. Ma, Y. Zhang, Z. Xue, et al., ACS Sens. 9 (2024) 1906–1915. doi: 10.1021/acssensors.3c02659
44. [44]
  W. Ye, L. Zhao, H.Z. Lin, et al., Nat. Commun. 14 (2023) 2133. doi: 10.1038/s41467-023-37296-0
45. [45]
  A.T. John, M. Taheri, J.A. Yuwono, et al., J. Mater. Chem. A 12 (2024) 8155. doi: 10.1039/d3ta07282g
46. [46]
  M. Asif, H. Sajid, F. Ullah, et al., Comput. Theor. Chem. 1199 (2021) 113221. doi: 10.1016/j.comptc.2021.113221
47. [47]
  A.S. Rad, N. Nasimi, M. Jafari, D.S. Shabestari, E. Gerami, Sens. Actuat. B: Chem. 220 (2015) 641–651. doi: 10.1016/j.snb.2015.06.019
48. [48]
  S. Bilal, S. Bibi, S.M. Ahmad, A.A. Shah, Synth. Met. 209 (2015) 143–149. doi: 10.1016/j.synthmet.2015.06.027
49. [49]
  H. Sajid, T. Mahmood, K. Ayub, J. Mol. Mod. 23 (2017) 295.
50. [50]
  N. Hadian‑Jazi, N. Zare‑Dehnavi, I. Abdolhosseini‑Sarsari, Appl. Phys. A 126 (2020) 428. doi: 10.1007/s00339-020-03506-5
51. [51]
  H. Sadia, S. Ullah, F. Ullah, T. Jadoon, Comput. Theor. Chem. 1219 (2023) 113966. doi: 10.1016/j.comptc.2022.113966
52. [52]
  Z. Yang, A. Mei, W. Chen, et al., Sens. Actuat. B Chem. 392 (2023) 134051. doi: 10.1016/j.snb.2023.134051
53. [53]
  C.Y. Huang, S.Y. Feng, W.G. Huang, Chin. J. Struct. Chem. 40 (2021) 1541–1549.
54. [54]
  W. Song, Ji. Sun, Q. Wang, et al., Mater. Horiz. 11 (2024) 1023. doi: 10.1039/d3mh01596c
55. [55]
  M.J. Aljaafreh, R.K. Hussein, Open Phys. 22 (2024) 20240012. doi: 10.1515/phys-2024-0012
56. [56]
  S. Kang, M. Jeon, Ji. Kim, ACS Sens. 8 (2023) 3448–3457. doi: 10.1021/acssensors.3c00965
57. [57]
  S. Li, S. Zhu, Q. Zhou, Y. Gui, X. Wei, Vacuum 183 (2021) 109816. doi: 10.1016/j.vacuum.2020.109816
58. [58]
  B. Li, J.P. Dong, Z. Zhou, et al., J. Mater. Chem. C 9 (2021) 3429. doi: 10.1039/d0tc05707j
59. [59]
  C. Liu, Y. Gu, C. Liu, et al., ACS Sens. 6 (2021) 429–438. doi: 10.1021/acssensors.0c01933
60. [60]
  C. Luo, T. Chen, L. Huang, et al., Int. J. Hydrogen Energy 65 (2024) 881–890. doi: 10.1016/j.ijhydene.2024.04.061
61. [61]
  N.F. Martins, J.A. Laranjeira, P.A. Denis, J.R. Sambrano, Surf. Inter. 51 (2024) 104744.
62. [62]
  A. Mustafai, A. Hussain, M. Yar, et al., J. Mol. Liq. 391 (2023) 123304. doi: 10.1016/j.molliq.2023.123304
63. [63]
  H. Sajid, T. Mahmood, K. Ayub, Synth. Met. 235 (2018) 49–60. doi: 10.1016/j.synthmet.2017.11.008
64. [64]
  J. Sirijaraensre, Chem. Pap. 77 (2023) 6053–6068. doi: 10.1007/s11696-023-02921-1
65. [65]
  U. Khanom, J.K. Saha, J. Jang, M. Rahman, Struct. Chem. 35 (2024) 1263–1272. doi: 10.1007/s11224-023-02275-0
66. [66]
  B.H. Barboza1, O.P. Gomes, A. Batagin-Neto, J. Mol. Mod. 27 (2021) 17. doi: 10.1007/s00894-020-04632-w
67. [67]
  P. Ariyageadsakul, V. Vchirawongkwin, C. Kritayakornupong, Synth. Met. 230 (2017) 27–38. doi: 10.1016/j.synthmet.2017.05.014
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