Ⅱ型C2N/ZnO异质结水分解光催化剂的第一性原理研究

doi:10.11896/cldb.21110258

材料导报

2023, Vol. 37

Issue (11): 21110258-8 https://doi.org/10.11896/cldb.21110258

无机非金属及其复合材料

Ⅱ型C₂N/ZnO异质结水分解光催化剂的第一性原理研究

陈晶亮¹, 栾丽君¹, 张茹¹, 张研¹, 杨云², 刘剑³, 田野⁴, 魏星¹, 樊继斌¹, 段理¹

1 长安大学材料科学与工程学院,西安 710064
2 长安大学信息工程学院,西安 710064
3 山东大学物理学院,济南 250100
4 中国科学院物理研究所, 北京 100190

First-principles Calculation of Type-Ⅱ C₂N/ZnO Heterojunction as a Water Splitting Photocatalyst

CHEN Jingliang¹, LUAN Lijun¹, ZHANG Ru¹, ZHANG Yan¹, YANG Yun², LIU Jian³, TIAN Ye⁴, WEI Xing¹, FAN Jibin¹, DUAN Li¹

1 School of Materials Science and Engineering, Chang'an University, Xi'an 710064, China
2 School of Information Engineering, Chang'an University, Xi'an 710064, China
3 School of Physics, Shandong University, Jinan 250100, China
4 Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

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摘要基于单层C₂N和ZnO,构建了一种新型2D范德华(vdW)异质结。在第一性原理下进行密度泛函理论计算,系统地研究了C₂N/ZnO异质结的光催化应用。结果表明,C₂N/ZnO异质结具有1.68 eV的直接带隙,其Ⅱ型带对准可以促使光生电子和空穴分离在不同层上。由Mulliken电荷布局分析可知,C₂N层有0.53个电子转移到ZnO层,在异质结界面处形成了一个较强的内建电场E_int,抑制了光生电子空穴对的复合。此外,C₂N/ZnO异质结的带边位置跨过了pH=2～7时的水氧化还原电位,同时拉伸应变可以增大其光催化水分解pH范围。特别地,C₂N/ZnO异质结保留了高载流子迁移率和优异的光吸收性能,太阳能-氢能(STH)转换效率可达到24.6%。因此,C₂N/ZnO异质结是一种具有应用前景的水分解光催化剂。

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	陈晶亮
	栾丽君
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	张研
	杨云
	刘剑
	田野
	魏星
	樊继斌
	段理

关键词: C₂N/ZnO异质结水分解第一性原理光催化

Abstract: The novel 2D van der Waals (vdW) heterojunction is constructed based on C₂N and ZnO monolayers. In this work, we investigate the photocatalytic application of C₂N/ZnO heterojunction systematically by conducting density functional theory calculations with first-principles. The results clear that the C₂N/ZnO heterojunction is a direct band gap semiconductor with 1.68 eV band gap, and its type-II band alignment can facilitate the separation of photoexcited electrons and holes on different layers. From the Mulliken population analysis, 0.53 electrons from the C₂N layer are transferred to the ZnO layer, forming a formidable built-in electric field E_int that curbs the recombination of photoexcited electron-hole pairs at the interface. Additionally, the band edge positions of the C₂N/ZnO heterojunction straddle the water redox potential at pH=2 to 7, and the pH range of photocatalytic water decomposition increases under the tensile strain. Especially, the high carrier mobility and outstanding light absorption characteristic are retained in the C₂N/ZnO heterojunction, and the solar-to-hydrogen (STH) conversion efficiency is as high as 24.6%. So the C₂N/ZnO heterojunction is a prospective water splitting photocatalyst.

Key words: C₂N/ZnO heterojunction water splitting first-principles photocatalytic

出版日期: 2023-06-10 发布日期: 2023-06-19

ZTFLH:

TB34

基金资助: 国家重点研发计划(2018YFB1600200);国家自然科学基金(51802025);陕西省自然科学基础研究计划(2019JQ-676);陕西省国际科学技术合作计划(2020KWZ-008);长安大学中央高校基本科研业务费专项资金(300102310501;300102319209)

通讯作者: 段理,通信作者,长安大学材料科学与工程学院教授、博士研究生导师。于1997—2006年本硕博连读于中国科学技术大学,于2006—2009年间在新西兰奥克兰大学、中科院上海微系统与信息技术研究所进行博士后研究,于2009年进入长安大学任教。目前从事计算材料学、电子信息传感、半导体照明、新能源材料器件与系统集成等方面的研究工作,发表SCI论文50余篇,期刊包括Advanced Materials Interfaces、CrystEngComm、Applied Surface Science等。

作者简介: 陈晶亮,2019年6月于长安大学获得工学学士学位。现为长安大学材料科学与工程学院硕士研究生,在段理教授的指导下进行研究。目前主要研究领域为计算材料学。

引用本文:

陈晶亮, 栾丽君, 张茹, 张研, 杨云, 刘剑, 田野, 魏星, 樊继斌, 段理. Ⅱ型C₂N/ZnO异质结水分解光催化剂的第一性原理研究[J]. 材料导报, 2023, 37(11): 21110258-8.
CHEN Jingliang, LUAN Lijun, ZHANG Ru, ZHANG Yan, YANG Yun, LIU Jian, TIAN Ye, WEI Xing, FAN Jibin, DUAN Li. First-principles Calculation of Type-Ⅱ C₂N/ZnO Heterojunction as a Water Splitting Photocatalyst. Materials Reports, 2023, 37(11): 21110258-8.

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http://www.mater-rep.com/CN/10.11896/cldb.21110258 或 http://www.mater-rep.com/CN/Y2023/V37/I11/21110258

1 Fujishima A, Honda K. Nature, 1972, 238, 37.
2 Kudo A, Miseki Y. Chemical Society Reviews, 2009, 38, 253.
3 Singh A K, Mathew K, Zhuang H L, et al. The Journal of Physical Chemistry Letters, 2015, 6, 1087.
4 Fan Y, Ma X, Liu X, et al. The Journal of Physical Chemistry C, 2018, 122, 27803.
5 Zhou H, Cai W, Li J, et al. Physical Chemistry Chemical Physics, 2020, 22, 1485.
6 Meng R, Sun X, Yang D, et al. Applied Materials Today, 2018, 13, 276.
7 Jang J S, Kim H G, Lee J S. Catalysis Today, 2012, 185, 270.
8 Geim A K, Novoselov K S. Nature Materials, 2007, 6, 183.
9 Novoselov K S, Mishchenko A, Carvalho A, et al. Science, 2016, 353, aac9439.
10 Di J, Xia J, Li H, et al. Nano Energy, 2017, 35, 79.
11 Wang G, Zhang L, Li Y, et al. Journal of Physics D: Applied Physics, 2020, 53, 015104.
12 Shu H, Zhao M, Sun M. ACS Applied Nano Materials, 2019, 2, 6482.
13 Wang H, Zhang L, Chen Z, et al. Chemical Society Reviews, 2014, 43, 5234.
14 Luo X, Wang G, Huang Y, et al. Physical Chemistry Chemical Physics, 2017, 19, 28216.
15 Wu Z, Neaton J B, Grossman J C. Nano Letters, 2009, 9, 2418.
16 Bai Y, Zhang Q, Xu N, et al. The Journal of Physical Chemistry C, 2018, 122, 15892.
17 Cui Z, Ren K, Zhao Y, et al. Applied Surface Science, 2019, 492, 513.
18 Ren K, Sun M, Luo Y, et al. Applied Surface Science, 2019, 476, 70.
19 Yang Q, Tan C J, Meng R S, et al. IEEE Electron Device Letters, 2017, 38, 145.
20 Zhang X, Chen A, Zhang Z, et al. Nanoscale Advances, 2019, 1, 154.
21 Wang Y, Liu T, Tian W, et al. RSC Advances, 2020, 10, 41127.
22 Liu Y L, Shi Y, Yin H, et al. Applied Physics Letters, 2020, 117, 063901.
23 Mahmood J, Lee E K, Jung M, et al. Nature Communications, 2015, 6, 6486.
24 Xu B, Xiang H, Wei Q, et al. Physical Chemistry Chemical Physics, 2015, 17, 15115.
25 Mahmood J, Jung S M, Kim S J, et al. Chemistry of Materials, 2015, 27, 4860.
26 Mahmood J, Li F, Jung S M, et al. Nature Nanotechnology, 2017, 12, 441.
27 Wang H, Li X, Yang J. ChemPhysChem, 2016, 17, 2100.
28 Guan Z, Lian C S, Hu S, et al. The Journal of Physical Chemistry C, 2017, 121, 3654.
29 Weirum G, Barcaro G, Fortunelli A, et al. The Journal of Physical Chemistry C, 2010, 114, 15432.
30 Gonzalez-Valls I, Lira-Cantu M. Energy & Environmental Science, 2009, 2, 19.
31 ?zgür ü, Alivov Y I, Liu C, et al. Journal of Applied Physics, 2005, 98, 41301.
32 Pan H, Yi J B, Shen L, et al. Physical Review Letters, 2007, 99, 127201.
33 Xu T, Zhang L, Cheng H, et al. Applied Catalysis B: Environmental, 2011, 101, 382.
34 Hernandez S, Cauda V, Chiodoni A, et al. ACS Applied Materials & Interfaces, 2014, 6, 12153.
35 Song J, Zheng H, Liu M, et al. Physical Chemistry Chemical Physics, 2021, 23, 3963.
36 Perdew J P, Burke K, Ernzerhof M. Physical Review Letters, 1996, 77, 3865.
37 Clark S J, Segall M D, Pickard C J, et al. Zeitschrift für Kristallographie-Crystalline Materials, 2005, 220, 567.
38 Grimme S. Journal of Computational Chemistry, 2006, 27, 1787.
39 Tkatchenko A, Scheffler M. Physical Review Letters, 2009, 102, 73005.
40 Heyd J, Scuseria G E, Ernzerhof M. The Journal of Chemical Physics, 2003, 118, 8207.
41 Ashwin Kishore M R, Larsson K, Ravindran P. ACS Omega, 2020, 5, 23762.
42 Gao X, Shen Y, Ma Y, et al. Journal of Materials Chemistry C, 2019, 7, 4791.
43 Hu J, Duan W, He H, et al. Journal of Materials Chemistry C, 2019, 7, 7798.
44 Ren K, Yu J, Tang W. Journal of Applied Physics, 2019, 126, 65701.
45 Zhang Z, Xie Z, Liu J, et al. Physical Chemistry Chemical Physics, 2020, 22, 5873.
46 Wang S, Ren C, Tian H, et al. Physical Chemistry Chemical Physics, 2018, 20, 13394.
47 Zhang Z, Huang B, Qian Q, et al. APL Materials, 2020, 8, 41114.
48 Nunez J, Fresno F, Platero-Prats A E, et al. ACS Applied Materials & Interfaces, 2016, 8, 23729.
49 Dante R C, Martín-Ramos P, Chamorro-Posada P, et al. Materials Chemistry and Physics, 2019, 221, 397.
50 Zhang R, Zhang Y, Wei X, et al. Applied Surface Science, 2020, 528, 146782.
51 Zhang Z, Zhang Y, Xie Z, et al. Physical Chemistry Chemical Physics, 2019, 21, 5627.
52 Xia C, Du J, Xiong W, et al. Journal of Materials Chemistry A, 2017, 5, 13400.
53 Ren K, Luo Y, Yu J, et al. Chemical Physics, 2020, 528, 110539.
54 Zhang X, Zhou Y Z, Wu D Y, et al. Journal of Materials Chemistry A, 2018, 6, 9057.
55 Christoforidis K C, Fornasiero P. ChemCatChem, 2017, 9, 1523.
56 Wang B J, Li X H, Cai X L, et al. The Journal of Physical Chemistry C, 2018, 122, 7075.
57 Cai Y, Liu Y, Xie Y, et al. APL Materials, 2020, 8, 21107.
58 Kumar R, Das D, Singh A K. Journal of Catalysis, 2018, 359, 143.
59 Hu F, Tao L, Ye H, et al. Journal of Materials Chemistry C, 2019, 7, 7104.
60 Xiao J, Long M, Zhang X, et al. Scientific Reports, 2015, 5, 9961.
61 He Y, Zhang M, Shi J J, et al. The Journal of Physical Chemistry C, 2019, 123, 12781.
62 Wang G, Li D, Sun Q, et al. Nanomaterials, 2018, 8, 374.
63 Fu C F, Sun J, Luo Q, et al. Nano Letters, 2018, 18, 6312.
64 Fan Y, Wang J, Zhao M. Nanoscale, 2019, 11, 14836.

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