Ferroelectric polarization and interface engineering coupling of Z-scheme ZnIn2S4/α-In2Se3 heterostructure for efficient photocatalytic water splitting

Author:

Li Jiayi1ORCID,Lin Yanming1ORCID,Zhang Minjie1,Peng Ying1,Wei Xinru1,Wang Zhengkun1,Jiang Zhenyi1,Du Aijun2ORCID

Affiliation:

1. Shaanxi Key Laboratory for Theoretical Physics Frontiers, Institute of Modern Physics, Northwest University 1 , Xi'an 710069, People's Republic of China

2. School of Chemistry and Physics, Queensland University of Technology 2 , Gardens Point Campus, Brisbane, QLD 4000, Australia

Abstract

It is of great significance to design an efficient heterostructure for photocatalytic hydrogen production to solve the energy shortage and environmental crisis. In this letter, we investigate the structure, electron of interface, optical, charge transfer, and photocatalytic mechanism of three different ZnIn2S4/α-In2Se3 heterostructures by hybrid density functional calculation. It is interesting that the presence of an external electric field not only can change the bandgap but also can modulate the band alignment type. Among them, heterostructure A belongs to type II heterostructure, and heterostructure B and C belong to a Z-scheme heterostructure. Especially in heterostructure C, the electrons deposited on CBM of a ZnIn2S4 monolayer will play an important role in the hydrogen production process. Meanwhile, the small bandgap of ZnIn2S4/α-In2Se3 Z-scheme heterostructures enables it to obtain a wide light absorption range. Therefore, this study contributes to the design of a novel and potential Z-scheme heterostructure photocatalyst with broad application prospects in both electronic and optoelectronic fields.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Shanxi Province

Scientific Research Foundation of Shaanxi Provincial Key Laboratory

Publisher

AIP Publishing

Subject

General Physics and Astronomy

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