S和Al掺杂单层g-C<sub>3</sub>N<sub>4</sub>电子结构与光学性质的第一性原理研究

doi:10.11896/cldb.21100044

Abstract
Figure/Table
References
Related Citation (15)

Download:

Full Text ( PDF ) (4411KB)
Export: BibTeX | EndNote (RIS)

Abstract The g-C₃N₄ is a typical polymer semiconductor material, which can complete the photocatalytic reaction with high requirements for semiconductors under visible light. The electronic structures and optical properties of monolayer g-C₃N₄, S doped g-C₃N₄, Al doped g-C₃N₄, and S-Al doped g-C₃N₄ systems were investigated using plane-wave density functional theory with ultra-soft pseudopotentials. The results showed that the impurity atoms are most likely to be doped into g-C₃N₄ system at the position of S doped gap I and Al doped N2. Compared with the monola-yer g-C₃N₄, the doped systems have lattice distortion and redshift phenomenon, which expands the light absorption range of the system. It can be inferred that S, Al doped can improve the photocatalytic performance of the g-C₃N₄ system. The photocatalytic performance of the S-Al co-doped system is the best, because the molecular orbital of the co-doped system have strong delocalization, which is beneficial to improve the mobility of carriers. And it can make the deep energy level introduced by single doping shallow, and reduce the appearance of recombination center on the impurity energy level. Therefore, S-Al co-doped system can be used as an effective means to improve the photocatalytic activity of g-C₃N₄.

Key words： doped graphite phase carbon nitride electronic structure optical property first-principle

Published: 10 May 2023 Online: 2023-05-04

CLC number:

O643.36

Fund:Open Project of Key Laboratory of Xinjiang (2021D04015),Xinjiang Research Projects for Colleges and Universities (XJEDU2021Y044),Yili Normal University Start-up Fund for Doctor (2021YSBS009),and Xinjiang Innovative Projects for Graduate Students(XJ2021G323).

	Service
	E-mail this article
	Add to my bookshelf
	Add to citation manager
	E-mail Alert
	RSS
	Articles by authors
	LIU Chenxi
	PANG Guowang
	PAN Duoqiao
	SHI Leiqian
	ZHANG Lili
	LEI Bocheng
	ZHAO Xucai
	HUANG Yineng

Cite this article:

LIU Chenxi,PANG Guowang,PAN Duoqiao, et al. First-principles Study on Electronic Structure and Optical Properties of S and Al Doped Monolayer g-C₃N₄[J]. Materials Reports, 2023, 37(9): 21100044-6.

URL:

http://www.mater-rep.com/EN/10.11896/cldb.21100044 OR http://www.mater-rep.com/EN/Y2023/V37/I9/21100044

1 Cao S, Yu J. The Journal of Physical Chemistry Letters, 2014, 5(12), 2101.
2 Mao N, Gao X, Zhang C, et al. Dalton Transactions:an International Journal of Inorganic Chemistry, 2019, 48(39), 14864.
3 Fei X, Tan H, Cheng B, et al. Journal of Physical Chemistry, 2020, 37(6), 2010027.
4 Antil B, Kumar L, Ranjan R, et al. ACS Applied Energy Materials, 2021, 4(4), 3118.
5 Fu J, Xu Q, Low J, et al. Applied Catalysis B, Environmental, 2019, 243, 556.
6 Song Y, She X, Yi J, et al. Physica Status Solidi (A), 2017, 214(5), 1600704.
7 Fujishima A, Honda K. Nature, 1972, 238(5358), 37.
8 Na S, Seo S, Lee H. Catalysts, 2020, 10(6), 679.
9 Wang X, Maeda K, Thomas A, et al. Nature Materials, 2009, 8(1), 76.
10 Zhu B, Zhang L, Cheng B, et al. Chinese Journal of Catalysis, 2021, 42(1), 115.
11 Li H, Wu Y, Li L, et al. Applied Surface Science, 2018, 457, 735.
12 Tong T, Zhu B, Jiang C, et al. Applied Surface Science, 2018, 433, 1175.
13 Ye J, Liu J, An Y. Applied Surface Science, 2020, 501, 144262.
14 Liu X, Ma R, Zhuang L, et al. Critical Reviews in Environmental Science and Technology, 2021, 51(8), 751.
15 Cui J, Liang S, Wang X, et al. Materials Chemistry and Physics, 2015, 161, 194.
16 Guo Y, Xia M, Zhang M, et al. Physical Chemistry Chemical Physics:PCCP, 2021, 23(11), 6632.
17 Zhu B, Zhang J, Jiang C, et al. Applied Catalysis B:Environmental, 2017, 207, 27.
18 Nie G, Li P, Liang J, et al. Journal of Theoretical and Computational Chemistry, 2017, 16(2), 1750013.
19 Gorai D K, Kundu T. Materials and Manufacturing Processes, 2020, 35(6), 625.
20 Gorai D K, Kundu T K. Materials Science Forum, 2020, 978, 369.
21 Gorai D K, Kundu T K. Materials Today Communications, 2021, 26(1), 101911.
22 Clark S J, Segall M D, Pickard C J, et al. Zeitschrift für Kristallographie-Crystalline Materials, 2005, 220(5-6), 567.
23 Perdew J P, Burke K, Ernzerhof M. Physical Review Letters, 1996, 77(18), 3865.
24 Tkatchenko A, Scheffler M. Physical Review Letters, 2009, 102(7), 73005.
25 Chadi D J. Physical Review B, 1977, 16(4), 1746.
26 Teter D M, Hemley R J. Science, 1996, 271(5245), 53.
27 Xie Z, Sui Y, Buckeridge J, et al. Applied Physics Letters, 2018, 112(26), 262101.
28 Wan J, Yang W J, Liu J Q, et al. Chinese Journal of Catalysis, 2022, 43(2), 485.
29 Ivanov A S, Miller E, Boldyrev A I, et al. The Journal of Physical Chemistry C, 2015, 119(21), 12008.
30 Zhu G, Lü K, Sun Q, et al. Computational Materials Science, 2014, 81, 275.
31 Li B, Nengzi L, Guo R, et al. Chinese Chemical Letters, 2020, 31(10), 2705.
32 Huang D, Wang K, Yu L, et al. ACS Energy Letters, 2018, 3(8), 1875.
33 Tang D, Zhong S P. Chemical Journal of Chinese Universities, 2021, 42(8), 2509 (in Chinese).
唐定, 衷水平. 高等学校化学学报, 2021, 42(8), 2509.
34 Guan Y Q, Hou Q Y, Gu Y L. Materials Reports, 2022, 36(2), 39 (in Chinese).
关玉琴, 侯清玉, 谷玉兰. 材料导报, 2022, 36(2), 39.
35 Zhang R, Xie D, Leng Y X, et al. Materials Reports, 2019, 33(Z2), 383 (in Chinese).
张然, 谢东, 冷永祥, 等. 材料导报, 2019, 33(Z2), 383.
36 Al F. Frontier Orbitals and Reaction Paths:Selected Papers of Kenichi Fukui, World Scientific, Japan, 1997, pp. 277.
37 Liu Z, Yu X, Li L. Chinese Journal of Catalysis, 2020, 41(4), 534.
38 Zhang L L, Xia T, Liu G A, et al. Acta Physica Sinica, 2019, 68(1), 245 (in Chinese).
张丽丽, 夏桐, 刘桂安, 等. 物理学报 , 2019, 68(1), 245.
39 Liu F Y, Xu L Y, Xiu Y, et al. Chemistry, 2021, 84(2), 108 (in Chinese).
刘方园, 徐鲁艺, 修阳, 等. 化学通报, 2021, 84(2), 108.
40 You X C. Journal of Chongqing University of Technology (Natural Science), 2020, 34(6), 123(in Chinese).
游晓畅. 重庆理工大学学报(自然科学), 2020, 34(6), 123.
41 Yan Y X, Zhang Y X, Zheng S, et al. Chinese Journal of Computational Physics, 2021, 38(4), 447 (in Chinese).
闫宇星, 张珏璇, 郑帅, 等. 计算物理, 2021, 38(4), 447.
42 Chen W, Meng Z S, Liang J W, et al. Science China:Physics, Mechanics & Astonomy, 2020, 50(4), 142 (in Chinese).
陈文, 蒙之森, 梁君武, 等. 中国科学:物理学力学天文学, 2020, 50(4), 142.
43 Pan F C, Lin X L, Cao Z J, et al. Acta Physica Sinica, 2019, 68(18), 141 (in Chinese).
潘凤春, 林雪玲, 曹志杰, 等. 物理学报, 2019, 68(18), 141.
44 Song X F, Sai X X, Li J, et al. Acta Physica Sinica, 2022, 71(1), 217 (in Chinese).
宋谢飞, 晒旭霞, 李洁, 等. 物理学报, 2022, 71(1), 217.
45 Fang W Y, Zhang P C, Zhao J. Materials Reports, 2021, 35(10), 10017 (in Chinese).
方文玉, 张鹏程, 赵军. 材料导报, 2021, 35(10), 10017.
46 Pham T A, Ping Y, Galli G. Nature Materials, 2017, 16(4), 401.
47 Sivasamy R, Paredes G K, Quero F. Physica E:Low-dimensional Systems & Nanostructures, 2022, 135, 114994.