Ⅱ型C<sub>2</sub>N/ZnO异质结水分解光催化剂的第一性原理研究

doi:10.11896/cldb.21110258

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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

Published: 10 June 2023 Online: 2023-06-19

CLC number:

TB34

Fund:National Key R & D Program of China (2018YFB1600200), the National Natural Science Foundation of China (51802025), the Natural Science Basic Research Plan in Shaanxi Province of China (2019JQ-676), the Major Project of International Scientific and Technological Cooperation Plan in Shaanxi (2020KWZ-008), and the Fundamental Research Funds for the Central Universities CHD (300102310501,300102319209).

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	Articles by authors
	CHEN Jingliang
	LUAN Lijun
	ZHANG Ru
	ZHANG Yan
	YANG Yun
	LIU Jian
	TIAN Ye
	WEI Xing
	FAN Jibin
	DUAN Li

Cite this article:

CHEN Jingliang,LUAN Lijun,ZHANG Ru, et al. First-principles Calculation of Type-Ⅱ C₂N/ZnO Heterojunction as a Water Splitting Photocatalyst[J]. Materials Reports, 2023, 37(11): 21110258-8.

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http://www.mater-rep.com/EN/10.11896/cldb.21110258 OR http://www.mater-rep.com/EN/Y2023/V37/I11/21110258

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