Citation: Xiu-Juan DU, Ke-Rong MA, Zheng-Wei ZHANG, Wen YANG, Rui ZHANG, Qing-Mei ZHANG. First-Principles Calculations on Electronic Structures and Optical Properties of g-C₃N₄ Nanoribbons[J]. Chinese Journal of Inorganic Chemistry, ;2021, 37(9): 1674-1682. doi: 10.11862/CJIC.2021.178 shu

First-Principles Calculations on Electronic Structures and Optical Properties of g-C₃N₄ Nanoribbons

1.
School of Applied Science, Taiyuan University of Science and Technology, Taiyuan 030024, China
2.
Department of Chemistry and Chemical Engineering, Jinzhong University, Jinzhong, Shanxi 030619, China
3.
Shanxi Key Laboratory of Metal Forming Theory and Technology, School of Material Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, China

Corresponding author: Zheng-Wei ZHANG, zzw_dxj@sohu.com Wen YANG, yangwen@tyust.edu.cn
Received Date: 7 January 2021
Revised Date: 17 June 2021

Figures(7)

The first-principles method based on density functional theory was performed to investigate the electronic structure and optical properties of the armchair nanoribbons (AC-g-C₃N₄NRs) and zigzag g-C₃N₄ nanoribbons (ZZ-g-C₃N₄Rs). The results show that the edge H atoms of AC-g-C₃N₄NRs and ZZ-g-C₃N₄NRs can exist stably. The valence band maximums (VBMs) of AC-g-C₃N₄NRs are mainly contributed by most of N atoms, whereas the VBMs of ZZ-g-C₃N₄NRs are contributed by the N atoms near the CH edge. The conduction band minimums (CBMs) of AC-g-C₃N₄Rs mainly belong to C and N atoms near the one edge or two edges of AC-g-C₃N₄NRs, while the CBMs of ZZ-g-C₃N₄Rs mainly belong to C and N atoms near the NH edge of ZZ-g-C₃N₄NRs. The absorption coefficient and the reflectivity of AC-g-C₃N₄NR or ZZ-g-C₃N₄NR increased with the increasing width of the corresponding nanoribbon. An obvious blueshift phenomenon of the absorption coefficient could be generated in the low-energy range as the width of AC-g-C₃N₄NR increased.
- g-C₃N₄ nanoribbons,
- binding energies,
- electronic structure,
- optical properties,
- first-principles calculations
1. [1]
  Li Y R, Wang Z W, Xia T, Ju H X, Zhang K, Long R, Xu Q, Wang C M, Song L, Zhu J F, Jiang J, Xiong Y J. Adv. Mater., 2016, 28(32): 6959-6965 doi: 10.1002/adma.201601960
2. [2]
  Cao S W, Jiang J, Zhu B C, Yu J G. Phys. Chem. Chem. Phys., 2016, 18(28): 19457-19463 doi: 10.1039/C6CP02832B
3. [3]
  Sun S D, Li J, Cui J, Gou X F, Yang Q, Liang S H, Yang Z M, Zhang J M. Inorg. Chem. Front., 2018, 5(7): 1721-1727 doi: 10.1039/C8QI00242H
4. [4]
  Xia P F, Zhu B C, Yu J G, Cao S W, Jaroniec M. J. Mater. Chem. A, 2017, 5(7): 3230-3238 doi: 10.1039/C6TA08310B
5. [5]
  Gao G P, Jiao Y, Waclawik E R, Du A J. J. Am. Chem. Soc., 2016, 138(19): 6292-6297 doi: 10.1021/jacs.6b02692
6. [6]
  Zhu B C, Xia P F, Li Y, Ho W K, Yu J G. Appl. Surf. Sci., 2017, 391: 175-183 doi: 10.1016/j.apsusc.2016.07.104
7. [7]
  Ong W J, Tan L L, Ng Y H, Yong S T, Chai S P. Chem. Rev., 2016, 116: 7159-7329 doi: 10.1021/acs.chemrev.6b00075
8. [8]
  Teng Z Y, Lv H Y, Wang C Y, Xue H G, Peng H, Wang G X. Carbon, 2017, 113: 63-75 doi: 10.1016/j.carbon.2016.11.030
9. [9]
  Wang Y L, Tian Y, Yan L K, Su Z M. J. Phys. Chem. C, 2018, 122(14): 7712-7719 doi: 10.1021/acs.jpcc.8b00098
10. [10]
  Wu H P, Liu Y Z, Kan E J, Ma Y M, Xu W J, Li J, Yan M C, Lu R F, Wei J F, Qian Y. J. Phys. D: Appl. Phys., 2016, 49(29): 295301 doi: 10.1088/0022-3727/49/29/295301
11. [11]
  Li H S, Hu H Q, Bao C J, Hua J, Zhou H C, Liu X B, Liu X D, Zhao M W. Phys. Chem. Chem. Phys., 2015, 17(8): 6028-6035 doi: 10.1039/C4CP05560H
12. [12]
  Zhao Y, Zhao F, Wang X P, Xu C Y, Zhang Z P, Shi G Q, Qu L T. Angew. Chem. Int. Ed., 2014, 53(50): 13934-13939 doi: 10.1002/anie.201409080
13. [13]
  Wang J C, Cui C X, Kong Q Q, Ren C Y, Li Z, Qu L, Zhang Y, Jiang K. ACS Sustainable Chem. Eng., 2018, 6(7): 8754-8761 doi: 10.1021/acssuschemeng.8b01093
14. [14]
  Kresse G, Hafner J. Phys. Rev. B, 1993, 47(1): 558-561 doi: 10.1103/PhysRevB.47.558
15. [15]
  Kresse G, Hafner J. Phys. Rev. B, 1994, 49(20): 14251-14269 doi: 10.1103/PhysRevB.49.14251
16. [16]
  Kresse G, Furthmüller J. Comput. Mater. Sci., 1996, 6(1): 15-50 doi: 10.1016/0927-0256(96)00008-0
17. [17]
  Kresse G, Furthmüller J. Phys. Rev. B, 1996, 54(16): 11169-11186 doi: 10.1103/PhysRevB.54.11169
18. [18]
  Kohn W, Sham L J. Phys. Rev., 1965, 140(4A): 1133-1138 doi: 10.1103/PhysRev.140.A1133
19. [19]
  Kresse G, Joubert D. Phys. Rev. B, 1999, 59(3): 1758-1775 doi: 10.1103/PhysRevB.59.1758
20. [20]
  Perdew J P, Burke K, Ernzerhof M. Phys. Rev. Lett., 1996, 77(18): 3865-3868 doi: 10.1103/PhysRevLett.77.3865
21. [21]
  Johnson D D. Phys. Rev. B, 1988, 38(18): 12807-12813 doi: 10.1103/PhysRevB.38.12807
22. [22]
  Pulay P. Chem. Phys. Lett., 1980, 73(2): 393-398 doi: 10.1016/0009-2614(80)80396-4
23. [23]
  Monkhorst H J, Pack J D. Phys. Rev. B, 1976, 13(12): 5188-5192 doi: 10.1103/PhysRevB.13.5188
24. [24]
  Wu H Z, Zhong Q H, Bandaru S, Liu J, Lau W M, Li L L, Wang Z L. J. Phys. : Condens. Matter, 2018, 30: 155303
25. [25]
  Zhu B C, Zhang J F, Jiang C J, Cheng B, Yu J G. Appl. Catal. B, 2017, 207: 27-34
26. [26]
  Yuan Y, Huang Y H, Ma F, Zhang Z Q, Wei X M. J. Mater. Sci., 2017, 52(14): 8546-8555
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

First-Principles Calculations on Electronic Structures and Optical Properties of g-C3N4 Nanoribbons

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通讯作者: 陈斌, bchen63@163.com

First-Principles Calculations on Electronic Structures and Optical Properties of g-C₃N₄ Nanoribbons