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
1. [1]
  Liang Ma , Zhou Li , Zhiqiang Jiang , Xiaofeng Wu , Shixin Chang , Sónia A. C. Carabineiro , Kangle Lv . Effect of precursors on the structure and photocatalytic performance of g-C3N4 for NO oxidation and CO2 reduction. Chinese Journal of Structural Chemistry, 2024, 43(11): 100416-100416. doi: 10.1016/j.cjsc.2023.100416
2. [2]
  Shuanglin TIAN , Tinghong GAO , Yutao LIU , Qian CHEN , Quan XIE , Qingquan XIAO , Yongchao LIANG . First-principles study of adsorption of Cl₂ and CO gas molecules by transition metal-doped g-GaN. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482
3. [3]
  Chaochao Jin , Kai Li , Jiongpei Zhang , Zhihua Wang , Jiajing Tan . N,O-Bidentated difluoroboron complexes based on pyridine-ester enolates: Facile synthesis, post-complexation modification, optical properties, and applications. Chinese Chemical Letters, 2024, 35(9): 109532-. doi: 10.1016/j.cclet.2024.109532
4. [4]
  Chaozheng He , Pei Shi , Donglin Pang , Zhanying Zhang , Long Lin , Yingchun Ding . First-principles study of the relationship between the formation of single atom catalysts and lattice thermal conductivity. Chinese Chemical Letters, 2024, 35(6): 109116-. doi: 10.1016/j.cclet.2023.109116
5. [5]
  Kai Han , Guohui Dong , Ishaaq Saeed , Tingting Dong , Chenyang Xiao . Morphology and photocatalytic tetracycline degradation of g-C3N4 optimized by the coal gangue. Chinese Journal of Structural Chemistry, 2024, 43(2): 100208-100208. doi: 10.1016/j.cjsc.2023.100208
6. [6]
  Xuejiao Wang , Suiying Dong , Kezhen Qi , Vadim Popkov , Xianglin Xiang . Photocatalytic CO₂ Reduction by Modified g-C₃N₄. Acta Physico-Chimica Sinica, 2024, 40(12): 2408005-. doi: 10.3866/PKU.WHXB202408005
7. [7]
  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
8. [8]
  Guangming YIN , Huaiyao WANG , Jianhua ZHENG , Xinyue DONG , Jian LI , Yi'nan SUN , Yiming GAO , Bingbing WANG . Preparation and photocatalytic degradation performance of Ag/protonated g-C₃N₄ nanorod materials. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1491-1500. doi: 10.11862/CJIC.20240086
9. [9]
  Min WANG , Dehua XIN , Yaning SHI , Wenyao ZHU , Yuanqun ZHANG , Wei ZHANG . Construction and full-spectrum catalytic performance of multilevel Ag/Bi/nitrogen vacancy g-C₃N₄/Ti₃C₂T_x Schottky junction. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1123-1134. doi: 10.11862/CJIC.20230477
10. [10]
  Jianyu Qin , Yuejiao An , Yanfeng Zhang . In Situ Assembled ZnWO₄/g-C₃N₄ S-Scheme Heterojunction with Nitrogen Defect for CO₂ Photoreduction. Acta Physico-Chimica Sinica, 2024, 40(12): 2408002-. doi: 10.3866/PKU.WHXB202408002
11. [11]
  Xin Jiang , Han Jiang , Yimin Tang , Huizhu Zhang , Libin Yang , Xiuwen Wang , Bing Zhao . g-C₃N₄/TiO_2-X heterojunction with high-efficiency carrier separation and multiple charge transfer paths for ultrasensitive SERS sensing. Chinese Chemical Letters, 2024, 35(10): 109415-. doi: 10.1016/j.cclet.2023.109415
12. [12]
  Wei Zhong , Dan Zheng , Yuanxin Ou , Aiyun Meng , Yaorong Su . K原子掺杂高度面间结晶的g-C₃N₄光催化剂及其高效H₂O₂光合成. Acta Physico-Chimica Sinica, 2024, 40(11): 2406005-. doi: 10.3866/PKU.WHXB202406005
13. [13]
  Guoqiang Chen , Zixuan Zheng , Wei Zhong , Guohong Wang , Xinhe Wu . 熔融中间体运输导向合成富氨基g-C₃N₄纳米片用于高效光催化产H₂O₂. Acta Physico-Chimica Sinica, 2024, 40(11): 2406021-. doi: 10.3866/PKU.WHXB202406021
14. [14]
  Shiqi Peng , Yongfang Rao , Tan Li , Yufei Zhang , Jun-ji Cao , Shuncheng Lee , Yu Huang . Regulating the electronic structure of Ir single atoms by ZrO₂ nanoparticles for enhanced catalytic oxidation of formaldehyde at room temperature. Chinese Chemical Letters, 2024, 35(7): 109219-. doi: 10.1016/j.cclet.2023.109219
15. [15]
  Heng Chen , Longhui Nie , Kai Xu , Yiqiong Yang , Caihong Fang . 两步焙烧法制备大比表面积和结晶性增强超薄g-C₃N₄纳米片及其高效光催化产H₂O₂. Acta Physico-Chimica Sinica, 2024, 40(11): 2406019-. doi: 10.3866/PKU.WHXB202406019
16. [16]
  Xiaoming Fu , Haibo Huang , Guogang Tang , Jingmin Zhang , Junyue Sheng , Hua Tang . Recent advances in g-C3N4-based direct Z-scheme photocatalysts for environmental and energy applications. Chinese Journal of Structural Chemistry, 2024, 43(2): 100214-100214. doi: 10.1016/j.cjsc.2024.100214
17. [17]
  Zhengzheng LIU , Pengyun ZHANG , Chengri WANG , Shengli HUANG , Guoyu YANG . Synthesis, structure, and electrochemical properties of a sandwich-type {Co₆}-cluster-added germanotungstate. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1173-1179. doi: 10.11862/CJIC.20240039
18. [18]
  Xiaoxia WANG , Ya'nan GUO , Feng SU , Chun HAN , Long SUN . Synthesis, structure, and electrocatalytic oxygen reduction reaction properties of metal antimony-based chalcogenide clusters. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1201-1208. doi: 10.11862/CJIC.20230478
19. [19]
  Kaimin WANG , Xiong GU , Na DENG , Hongmei YU , Yanqin YE , Yulu MA . Synthesis, structure, fluorescence properties, and Hirshfeld surface analysis of three Zn(Ⅱ)/Cu(Ⅱ) complexes based on 5-(dimethylamino) isophthalic acid. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1397-1408. doi: 10.11862/CJIC.20240009
20. [20]
  Jiajun Wang , Guolin Yi , Shengling Guo , Jianing Wang , Shujuan Li , Ke Xu , Weiyi Wang , Shulai Lei . Computational design of bimetallic TM₂@g-C₉N₄ electrocatalysts for enhanced CO reduction toward C₂ products. Chinese Chemical Letters, 2024, 35(7): 109050-. doi: 10.1016/j.cclet.2023.109050

Get Citation

PDF

XML

Metrics

PDF Downloads(2)
Abstract views(401)
HTML views(41)

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

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

Metrics

通讯作者: 陈斌, bchen63@163.com

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