MoSSe/Hf(Zr)S2 heterostructures used for efficient Z-scheme photocatalytic water-splitting

Guangzhao Wang; Junli Chang; San-Dong Guo; Weikang Wu; Wenyi Tang; Hao Guo; Suihu Dang; Rui Wang; Yee Sin Ang

doi:10.1039/d2cp03764e

MoSSe/Hf(Zr)S₂ heterostructures used for efficient Z-scheme photocatalytic water-splitting

Phys Chem Chem Phys. 2022 Oct 27;24(41):25287-25297. doi: 10.1039/d2cp03764e.

Authors

Guangzhao Wang^{1

2

3}, Junli Chang⁴, San-Dong Guo⁵, Weikang Wu⁶, Wenyi Tang¹, Hao Guo⁷, Suihu Dang¹, Rui Wang², Yee Sin Ang⁸

Affiliations

¹ Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology of Chongqing, School of Electronic Information Engineering, Yangtze Normal University, Chongqing 408100, China. wangyan6930@126.com.
² Institute for Structure and Function & Department of Physics & Chongqing Key Laboratory for Strongly Coupled Physics, Chongqing University, Chongqing 401331, China.
³ Chongqing Jiulongyuan High-tech Industry Group Co., Ltd, Chongqing 400080, China.
⁴ School of Physical Science and Technology, Southwest University, Chongqing 400715, China.
⁵ School of Electronic Engineering, Xi'an University of Posts and Telecommunications, Xi'an 710121, China.
⁶ Research Laboratory for Quantum Materials, Singapore University of Technology and Design, Singapore 487372, Singapore.
⁷ School of Urban Construction, Hebei Normal University of Science and Technology, Qinhuangdao, Hebei 066004, China.
⁸ Science, Mathematics and Technology, Singapore University of Technology and Design, Singapore 487372, Singapore.

PMID: 36226481
DOI: 10.1039/d2cp03764e

Abstract

Direct Z-scheme water-splitting is a promising route to enhancing the photocatalytic performance due to the effective separation of photogenerated carriers while simultaneously preserving the strong oxidation activity of holes and reduction activity of electrons. In this work, the MoSSe/XY₂ (X = Hf, Zr; S, Se) heterostructures (HSs) with different contacts are proposed for Z-scheme photocatalytic water-spitting by first principles calculation. The separation of photogenerated carriers for HfSe₂/SMoSe and ZrSe₂/SMoSe HSs is limited by the type-I band alignment, while the hydrogen production ability of HfSe₂/SeMoS and ZrSe₂/SeMoS HSs is limited by the lower conduction band edge positions relative to the water reduction potential. The HfS₂/SMoSe, HfS₂/SeMoS, ZrS₂/SMoSe, and ZrS₂/SeMoS HSs are direct Z-scheme water-splitting photocatalysts with the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) occurring at the Hf(Zr)S₂ layer and MoSSe layer, respectively. More excitingly, the S (or Se) vacancies effectively lower the HER overpotentials. Besides, the solar-to-hydrogen efficiencies are 6.1%, 5.9%, 6.4%, and 6.3% for HfS₂/SMoSe, HfS₂/SeMoS, ZrS₂/SMoSe, and ZrS₂/SeMoS HSs, respectively. This work paves the way for designing highly efficient overall water-splitting photocatalysts using 2D materials.