Interfacial properties of g-C3N4/TiO2 heterostructures studied by DFT calculations

doi:10.1088/1674-1056/abb30b

Abstract Constructing the hetrostructure is a feasible strategy to enhance the performances of photocatalysts. However, there are still some fundamental details and mechanisms for the specific design of photocatalysts with heterostructure, which need further confirming and explain. In this work, g-C₃N₄-based heterostructures are constructed with TiO₂ in different ways, and their intrinsic factors to improve the photocatalytic activity are systematically studied by density functional theory (DFT). When g-C₃N₄ combines horizontally with TiO₂ to form a heterostructure, the interaction between them is dominated by van der Waals interaction. Although the recombination of photo-generated electron-hole pair cannot be inhibited significantly, this van der Waals interaction can regulate the electronic structures of the two components, which is conducive to the participation of photo-generated electrons and holes in the photocatalytic reaction. When the g-C₃N₄ combines vertically with TiO₂ to form a heterostructure, their interface states show obvious covalent features, which is very beneficial for the photo-generated electrons' and holes' transport along the opposite directions on both sides of the interface. Furthermore, the built-in electric field of g-C₃N₄/TiO₂ heterostructure is directed from TiO₂ layer to g-C₃N₄ layer under equilibrium, so the photo-generated electron-hole pairs can be spatially separated from each other. These calculated results show that no matter how g-C₃N₄ and TiO₂ are combined together, the g-C₃N₄/TiO₂ heterostructure can enhance the photocatalytic performance through corresponding ways.

Keywords: photocatalysis g-C₃N₄ TiO₂ heterostructures interfacial states

Received: 03 June 2020
Revised: 07 August 2020
Accepted manuscript online: 27 August 2020

PACS:	71.20.-b	(Electron density of states and band structure of crystalline solids)
	71.20.Nr	(Semiconductor compounds)
	81.05.Hd	(Other semiconductors)
	82.20.Wt	(Computational modeling; simulation)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11964015).

Corresponding Authors: ^†Corresponding author. E-mail: zzy@kust.edu.cn

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Chen-Shan Peng(彭春山), Yong-Dong Zhou(周永东), Sui-Shuan Zhang(张虽栓), and Zong-Yan Zhao(赵宗彦) Interfacial properties of g-C₃N₄/TiO₂ heterostructures studied by DFT calculations 2021 Chin. Phys. B 30 017101

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Interfacial properties of g-C3N4/TiO2 heterostructures studied by DFT calculations

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Interfacial properties of g-C₃N₄/TiO₂ heterostructures studied by DFT calculations