Citation: Shengcai Li, Mengyao Shi, Jiahui Yu, Shujuan Li, Shulai Lei, Liangxu Lin, Jiajun Wang. Two-dimensional blue-phase CX (X = S, Se) monolayers with high carrier mobility and tunable photocatalytic water splitting capability[J]. Chinese Chemical Letters, ;2021, 32(6): 1977-1982. doi: 10.1016/j.cclet.2020.09.056 shu

Two-dimensional blue-phase CX (X = S, Se) monolayers with high carrier mobility and tunable photocatalytic water splitting capability

Shengcai Li ^a ,
Mengyao Shi ^a ,
Jiahui Yu ^a ,
Shujuan Li ^b ,
Shulai Lei ^{b, *,} ,
Liangxu Lin ^c ,
Jiajun Wang ^{a, *,}

a.
Tianjin Key Laboratory of Structure and Performance for Functional Molecules, Key Laboratory of Inorganic-Organic Hybrid Functional Materials Chemistry, Ministry of Education, College of Chemistry, Tianjin Normal University, Tianjin 300387, China
b.
Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei University of Arts and Science, Xiangyang 441053, China
c.
ARC Centre of Excellence for Electromaterials Science, Intelligent Polymer Research Institute, Australia Institute for Innovative Materials (AIIM), Innovation Campus, University of Wollongong, Wollongong 2519, Australia

shulai@hbuas.edu.cn

hxxywjj@tjnu.edu.cn

Received Date: 10 August 2020
Revised Date: 28 September 2020
Accepted Date: 29 September 2020
Available Online: 1 October 2020

Figures(6)

Photocatalytic water splitting utilizing solar energy is considered as one of the most ideal strategies for solving the energy and environmental issues. Recently, two-dimensional (2D) materials with an intrinsic dipole show great chance to achieve excellent photocatalytic performance. In this work, blue-phase monolayer carbon monochalcogenides (CX, X = S, Se) are constructed and systematically studied as photocatalysts for water splitting by performing first-principles calculations based on density functional theory. After confirming the great dynamical, thermal, and mechanical stability of CX monolayers, we observe that they possess moderate band gaps (2.41 eV for CS and 2.46 eV for CSe) and high carrier mobility (3.23 × 10⁴ cm² V^-1 s^-1 for CS and 4.27 × 10³ cm² V^-1 s^-1 for CSe), comparable to those of many recently reported 2D photocatalysts. Moreover, these two monolayer materials are found to have large intrinsic dipole (0.43 D for CS and 0.51 D for CSe), thus the build-in internal electric field can be selfintroduced, which can effectively drive the separation of photongenerated carriers. More importantly, the well-aligned band edge as well as rather pronounced optical absorption in the visible-light and ultraviolet regions further ensure that our proposed CX monolayers can be used as high efficient photocatalysts for water splitting. Additionally, the effects of external strain on the electronic, optical and photocatalytic properties of CX monolayers are also evaluated. These theoretical predictions will stimulate further work to open up the energy-related applications of CX monolayers.
- First-principle calculations,
- Carbon monochalcogenides,
- Carrier mobility,
- Optical absorption,
- Water splitting
1. [1]
  Q. Wang, K. Domen, Chem. Rev. 120 (2020) 919-985. doi: 10.1021/acs.chemrev.9b00201
2. [2]
  C. Dong, J. Ji, Z. Yang, et al., Chin. Chem. Lett. 30 (2019) 853-862. doi: 10.1016/j.cclet.2019.03.020
3. [3]
  J. Wang, J. Huang, J. Meng, et al., RSC Adv. 7 (2017) 39877-39884. doi: 10.1039/C7RA03175K
4. [4]
  M. Zeng, L. Zhang, D. Wu, et al., Chin. Chem. Lett. 30 (2019) 1329-1334. doi: 10.1016/j.cclet.2019.01.026
5. [5]
  A. Fujishima, K. Honda, Nature 238 (1972) 37-38. doi: 10.1038/238037a0
6. [6]
  Y. Yang, S. Niu, D. Han, et al., Adv. Energy Mater. 7 (2017) 1700555. doi: 10.1002/aenm.201700555
7. [7]
  J. Huang, R. Xie, Y. Hu, et al., Chem. Phys. Lett. 758 (2020) 137925. doi: 10.1016/j.cplett.2020.137925
8. [8]
  J. Wang, J. Teng, L. Pu, et al., Int. J. Quantum Chem. 119 (2019) e25930. doi: 10.1002/qua.25930
9. [9]
  Z. Wang, C. Li, K. Domen, Chem. Soc. Rev. 48 (2019) 2109-2125. doi: 10.1039/C8CS00542G
10. [10]
  L. Cheng, Q. Xiang, Y. Liao, et al., Energy Environ. Sci. 11 (2018) 1362-1391. doi: 10.1039/C7EE03640J
11. [11]
  Y. Sun, T. Zhang, C. Li, et al., J. Mater. Chem. A: Mater. Energy Sustain. 8 (2020) 13415-13436. doi: 10.1039/D0TA05038E
12. [12]
  Y. Yang, Y. Tang, H. Jiang, et al., Chin. Chem. Lett. 30 (2019) 2089-2109. doi: 10.1016/j.cclet.2019.10.041
13. [13]
  C. -F. Fu, X. Wu, J. Yang, Adv. Mater. 30 (2018) 1802106. doi: 10.1002/adma.201802106
14. [14]
  X. Zhou, H. Dong, ChemCatChem 11 (2019) 3688-3715. doi: 10.1002/cctc.201900567
15. [15]
  J. Wang, M. Zhang, J. Meng, et al., RSC Adv. 7 (2017) 24446-24452. doi: 10.1039/C7RA01723E
16. [16]
  Y. Zhao, S. Zhang, R. Shi, et al., Mater. Today 34 (2020) 78-91. doi: 10.1016/j.mattod.2019.10.022
17. [17]
  L. Zhao, Y. Li, G. Zhou, et al., Chin. Chem. Lett. 32 (2021) 900-905. doi: 10.1016/j.cclet.2020.07.016
18. [18]
  J. Wang, X. Yang, J. Cao, et al., Comput. Mater. Sci. 150 (2018) 432-438. doi: 10.1016/j.commatsci.2018.04.049
19. [19]
  F. Yu, L. Wang, Q. Xing, et al., Chin. Chem. Lett. 31 (2020) 1648-1653. doi: 10.1016/j.cclet.2019.08.020
20. [20]
  S. Zhao, R. Nivetha, Y. Qiu, et al., Chin. Chem. Lett. 31 (2020) 947-952. doi: 10.1016/j.cclet.2019.11.045
21. [21]
  Y. Wan, L. Wang, H. Xu, et al., J. Am. Chem. Soc. 142 (2020) 4508-4516. doi: 10.1021/jacs.0c00564
22. [22]
  Y. Yang, M. Wu, X. Zhu, et al., Chin. Chem. Lett. 30 (2019) 2065-2088. doi: 10.1016/j.cclet.2019.11.001
23. [23]
  Y. Sun, H. Cheng, S. Gao, et al., Angew. Chem. Int. Ed. 51 (2012) 8727-8731. doi: 10.1002/anie.201204675
24. [24]
  Z. Cheng, T.A. Shifa, F. Wang, et al., Adv. Mater. 30 (2018) 1707433. doi: 10.1002/adma.201707433
25. [25]
  M. Qiao, J. Liu, Y. Wang, et al., J. Am. Chem. Soc. 140 (2018) 12256-12262. doi: 10.1021/jacs.8b07855
26. [26]
  X. Li, Z. Li, J. Yang, Phys. Rev. Lett. 112 (2014) 018301. doi: 10.1103/PhysRevLett.112.018301
27. [27]
  Y. Ji, M. Yang, H. Lin, et al., J. Phys. Chem. C 122 (2018) 3123-3129. doi: 10.1021/acs.jpcc.7b11584
28. [28]
  R. Peng, Y. Ma, B. Huang, et al., J. Mater. Chem. A: Mater. Energy Sustain. 7 (2019) 603-610. doi: 10.1039/C8TA09177C
29. [29]
  C. Xia, W. Xiong, J. Du, et al., Phys. Rev. B 98 (2018) 165424. doi: 10.1103/PhysRevB.98.165424
30. [30]
  W. Chen, X. Hou, X. Shi, et al., ACS Appl. Mater. Interfaces 10 (2018) 35289-35295. doi: 10.1021/acsami.8b13248
31. [31]
  C.F. Fu, X. Li, Q. Luo, et al., J. Mater. Chem. A Mater. Energy Sustain. 5 (2017) 24972-24980. doi: 10.1039/C7TA08812D
32. [32]
  A. Huang, W. Shi, Z. Wang, J. Phys. Chem. C 123 (2019) 11388-11396. doi: 10.1021/acs.jpcc.8b12450
33. [33]
  R. da Silva, R. Barbosa, R.R. Mancano, et al., ACS Appl. Nano Mater. 2 (2019) 890-897. doi: 10.1021/acsanm.8b02135
34. [34]
  Z. Wang, G. Zhou, J. Phys. Chem. C 124 (2020) 167-174. doi: 10.1021/acs.jpcc.9b09914
35. [35]
  C.F. Fu, J. Sun, Q. Luo, et al., Nano Lett. 18 (2018) 6312-6317. doi: 10.1021/acs.nanolett.8b02561
36. [36]
  P. Zhao, Y. Ma, X. Lv, et al., Nano Energy 51 (2018) 533-538. doi: 10.1016/j.nanoen.2018.07.010
37. [37]
  C. Chowdhury, S. Karmakar, A. Datta, J. Phys. Chem. C 121 (2017) 7615-7624. doi: 10.1021/acs.jpcc.6b12080
38. [38]
  J.R. Brent, D.J. Lewis, T. Lorenz, et al., J. Am. Chem. Soc. 137 (2015) 12689-12696. doi: 10.1021/jacs.5b08236
39. [39]
  J. Wang, S. Li, F. Yun, et al., Int. J. Quantum Chem. 120 (2020) e26230.
40. [40]
  Z. Zhu, J. Guan, D. Liu, et al., ACS Nano 9 (2015) 8284-8290. doi: 10.1021/acsnano.5b02742
41. [41]
  Y. Ji, M. Yang, H. Dong, et al., Nanoscale 9 (2017) 8608-8615. doi: 10.1039/C7NR00688H
42. [42]
  Y.L. Zhu, J.H. Yuan, Y.Q. Song, et al., J. Mater. Sci. 54 (2019) 11485-11496. doi: 10.1007/s10853-019-03699-y
43. [43]
  L. Sun, Y. Cui, L. Peng, et al., J. Catal. 373 (2019) 67-74. doi: 10.1016/j.jcat.2019.03.031
44. [44]
  D. Gu, X. Tao, H. Chen, et al., Nanoscale 11 (2019) 2335-2342. doi: 10.1039/C8NR08908F
45. [45]
  P.E. Blöchl, Phys. Rev. B 50 (1994) 17953. doi: 10.1103/PhysRevB.50.17953
46. [46]
  G. Kresse, J. Furthmüller, Phys. Rev. B 54 (1996) 11169. doi: 10.1103/PhysRevB.54.11169
47. [47]
  J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865. doi: 10.1103/PhysRevLett.77.3865
48. [48]
  J. Heyd, G.E. Scuseria, M. Ernzerhof, J. Chem. Phys. 118 (2003) 8207-8215. doi: 10.1063/1.1564060
49. [49]
  J. Heyd, G.E. Scuseria, M. Ernzerhof, J. Chem. Phys. 124 (2006) 219906. doi: 10.1063/1.2204597
50. [50]
  H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13 (1976) 5188. doi: 10.1103/PhysRevB.13.5188
51. [51]
  A. Togo, I. Tanaka, Scr. Mater. 108 (2015) 1-5. doi: 10.1016/j.scriptamat.2015.07.021
52. [52]
  X.J. Ge, K.L. Yao, J.T. Lü, Phys. Rev. B 94 (2016) 165433. doi: 10.1103/PhysRevB.94.165433
53. [53]
  Z. Zhu, D. Tománek, Phys. Rev. Lett. 112 (2014) 176802. doi: 10.1103/PhysRevLett.112.176802
54. [54]
  R.C. Andrew, R.E. Mapasha, A.M. Ukpong, et al., Phys. Rev. B 85 (2012) 125428. doi: 10.1103/PhysRevB.85.125428
55. [55]
  R.C. Cooper, C. Lee, C.A. Marianetti, et al., Phys. Rev. B 87 (2013) 035423. doi: 10.1103/PhysRevB.87.035423
56. [56]
  J. Wang, Z. Guan, J. Huang, et al., J. Mater. Chem. A: Mater. Energy Sustain. 2 (2014) 7960-7966. doi: 10.1039/C4TA00275J
57. [57]
  J. Wang, X. Li, Y. You, et al., Nanotechnology 29 (2018) 365401. doi: 10.1088/1361-6528/aace20
58. [58]
  J. Bardeen, W. Shockley, Phys. Rev. 80 (1950) 72-80. doi: 10.1103/PhysRev.80.72
59. [59]
  J. Qiao, X. Kong, Z.X. Hu, et al., Nat. Commun. 5 (2014) 4475. doi: 10.1038/ncomms5475
60. [60]
  Y. Cai, G. Zhang, Y. -W. Zhang, J. Am. Chem. Soc. 136 (2014) 6269-6275. doi: 10.1021/ja4109787
61. [61]
  J. Xiao, M. Long, X. Zhang, et al., Sci. Rep. 5 (2015) 9961. doi: 10.1038/srep09961
62. [62]
  X. Zhang, X. Zhao, D. Wu, et al., Adv. Sci. 3 (2016) 1600062. doi: 10.1002/advs.201600062
63. [63]
  J. Wang, J. Meng, Q. Li, et al., Phys. Chem. Chem. Phys. 18 (2016) 17029-17036. doi: 10.1039/C6CP01001F
64. [64]
  M. Gajdoš, K. Hummer, G. Kresse, et al., Phys. Rev. B 73 (2006) 45112-45120. doi: 10.1103/PhysRevB.73.045112
1. [1]
  Tianli Hui , Tao Zheng , Xiaoluo Cheng , Tonghui Li , Rui Zhang , Xianghai Meng , Haiyan Liu , Zhichang Liu , Chunming Xu . A review of plasma treatment on nano-microstructure of electrochemical water splitting catalysts. Chinese Journal of Structural Chemistry, 2025, 44(3): 100520-100520. doi: 10.1016/j.cjsc.2025.100520
2. [2]
  Chunru Liu , Ligang Feng . Advances in anode catalysts of methanol-assisted water-splitting reactions for hydrogen generation. Chinese Journal of Structural Chemistry, 2023, 42(10): 100136-100136. doi: 10.1016/j.cjsc.2023.100136
3. [3]
  Kai Han , Guohui Dong , Ishaaq Saeed , Tingting Dong , Chenyang Xiao . Boosting bulk charge transport of CuWO4 photoanodes via Cs doping for solar water oxidation. Chinese Journal of Structural Chemistry, 2024, 43(2): 100207-100207. doi: 10.1016/j.cjsc.2023.100207
4. [4]
  Hongye Bai , Lihao Yu , Jinfu Xu , Xuliang Pang , Yajie Bai , Jianguo Cui , Weiqiang Fan . Controllable Decoration of Ni-MOF on TiO2: Understanding the Role of Coordination State on Photoelectrochemical Performance. Chinese Journal of Structural Chemistry, 2023, 42(10): 100096-100096. doi: 10.1016/j.cjsc.2023.100096
5. [5]
  Wenhao Chen , Jian Du , Hanbin Zhang , Hancheng Wang , Kaicheng Xu , Zhujun Gao , Jiaming Tong , Jin Wang , Junjun Xue , Ting Zhi , Longlu Wang . Surface treatment of GaN nanowires for enhanced photoelectrochemical water-splitting. Chinese Chemical Letters, 2024, 35(9): 109168-. doi: 10.1016/j.cclet.2023.109168
6. [6]
  Lina Wang , Hairu Wang , Qian Bu , Qiong Mei , Junbo Zhong , Bo Bai , Qizhao Wang . Al-O bridged NiFeO_x/BiVO₄ photoanode for exceptional photoelectrochemical water splitting. Chinese Chemical Letters, 2025, 36(4): 110139-. doi: 10.1016/j.cclet.2024.110139
7. [7]
  Entian Cui , Yulian Lu , Zhaoxia Li , Zhilei Chen , Chengyan Ge , Jizhou Jiang . Interfacial B-O bonding modulated S-scheme B-doped N-deficient C₃N₄/O-doped-C₃N₅ for efficient photocatalytic overall water splitting. Chinese Chemical Letters, 2025, 36(1): 110288-. doi: 10.1016/j.cclet.2024.110288
8. [8]
  Hualin Jiang , Wenxi Ye , Huitao Zhen , Xubiao Luo , Vyacheslav Fominski , Long Ye , Pinghua Chen . Novel 3D-on-2D g-C₃N₄/AgI._x._y heterojunction photocatalyst for simultaneous and stoichiometric production of H₂ and H₂O₂ from water splitting under visible light. Chinese Chemical Letters, 2025, 36(2): 109984-. doi: 10.1016/j.cclet.2024.109984
9. [9]
  Lumin Zheng , Ying Bai , Chuan Wu . Multi-electron reaction and fast Al ion diffusion of δ-MnO₂ cathode materials in rechargeable aluminum batteries via first-principle calculations. Chinese Chemical Letters, 2024, 35(4): 108589-. doi: 10.1016/j.cclet.2023.108589
10. [10]
  Zhao Lu , Hu Lv , Qinzhuang Liu , Zhongliao Wang . Modulating NH₂ Lewis Basicity in CTF-NH₂ through Donor-Acceptor Groups for Optimizing Photocatalytic Water Splitting. Acta Physico-Chimica Sinica, 2024, 40(12): 2405005-. doi: 10.3866/PKU.WHXB202405005
11. [11]
  Shuyuan Pan , Zehui Yang , Fang Luo . Ni-based electrocatalysts for urea assisted water splitting. Chinese Journal of Structural Chemistry, 2024, 43(8): 100373-100373. doi: 10.1016/j.cjsc.2024.100373
12. [12]
  Kun Wang , Jiaxuan Qiu , Zefei Wu , Yang Liu , Yongqi Liu , Xiangpeng Chen , Bao Zang , Jianmei Chen , Yunchao Lei , Longlu Wang , Qiang Zhao . Wafer-level GaN-based nanowires photocatalyst for water splitting. Chinese Chemical Letters, 2025, 36(3): 109993-. doi: 10.1016/j.cclet.2024.109993
13. [13]
  Wengao Zeng , Yuchen Dong , Xiaoyuan Ye , Ziying Zhang , Tuo Zhang , Xiangjiu Guan , Liejin Guo . Crystalline carbon nitride with in-plane built-in electric field accelerates carrier separation for excellent photocatalytic hydrogen evolution. Chinese Chemical Letters, 2024, 35(4): 109252-. doi: 10.1016/j.cclet.2023.109252
14. [14]
  Yuchen Guo , Xiangyu Zou , Xueling Wei , Weiwei Bao , Junjun Zhang , Jie Han , Feihong Jia . Fe regulating Ni3S2/ZrCoFe-LDH@NF heterojunction catalysts for overall water splitting. Chinese Journal of Structural Chemistry, 2024, 43(2): 100206-100206. doi: 10.1016/j.cjsc.2023.100206
15. [15]
  Ji Chen , Yifan Zhao , Shuwen Zhao , Hua Zhang , Youyu Long , Lingfeng Yang , Min Xi , Zitao Ni , Yao Zhou , Anran Chen . Heterogeneous bimetallic oxides/phosphides nanorod with upshifted d band center for efficient overall water splitting. Chinese Chemical Letters, 2024, 35(9): 109268-. doi: 10.1016/j.cclet.2023.109268
16. [16]
  Rui Deng , Wenjie Jiang , Tianqi Yu , Jiali Lu , Boyao Feng , Panagiotis Tsiakaras , Shibin Yin . Cycad-leaf-like crystalline-amorphous heterostructures for efficient urea oxidation-assisted water splitting. Chinese Journal of Structural Chemistry, 2024, 43(7): 100290-100290. doi: 10.1016/j.cjsc.2024.100290
17. [17]
  Shudi Yu , Jie Li , Jiongting Yin , Wanyu Liang , Yangping Zhang , Tianpeng Liu , Mengyun Hu , Yong Wang , Zhengying Wu , Yuefan Zhang , Yukou Du . Built-in electric field and core-shell structure of the reconstructed sulfide heterojunction accelerated water splitting. Chinese Chemical Letters, 2024, 35(12): 110068-. doi: 10.1016/j.cclet.2024.110068
18. [18]
  Lu Qi , Zhaoyang Chen , Xiaoyu Luan , Zhiqiang Zheng , Yurui Xue , Yuliang Li . Atomically dispersed Mn enhanced catalytic performance for overall water splitting on graphdiyne-coated copper hydroxide nanowire. Chinese Journal of Structural Chemistry, 2024, 43(1): 100197-100197. doi: 10.1016/j.cjsc.2023.100197
19. [19]
  Limin Wang , Feiyi Huang , Xinyi Liang , Rajkumar Devasenathipathy , Xiaotian Liu , Qiulan Huang , Zhongyun Yang , Dujuan Huang , Xinglan Peng , Du-Hong Chen , Youjun Fan , Wei Chen . Photoelectric synergy induced synchronous functionalization of graphene and its applications in water splitting and desalination. Chinese Journal of Structural Chemistry, 2025, 44(2): 100501-100501. doi: 10.1016/j.cjsc.2024.100501
20. [20]
  Liang Dong , Jingkuo Qu , Tuo Zhang , Guanghui Zhu , Ningning Ma , Chang Zhao , Yi Yuan , Xiangjiu Guan , Liejin Guo . MOF-derived NiCo bimetallic cocatalyst for enhanced photocatalytic overall water splitting. Chinese Chemical Letters, 2025, 36(3): 110397-. doi: 10.1016/j.cclet.2024.110397

Get Citation

PDF

XML

Metrics

PDF Downloads(7)
Abstract views(1006)
HTML views(76)

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