1. 2D MoO3–xSx/MoS2 van der Waals Assembly: A Tunable Heterojunction with Attractive Properties for Photocatalysis
- Author
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Masoud Shahrokhi, Pascal Raybaud, Tangui Le Bahers, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), IFP Energies nouvelles (IFPEN), ANR-16-IDEX-0005,IDEXLYON,IDEXLYON(2016), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
- Subjects
Materials science ,heterojunction ,Band gap ,02 engineering and technology ,Dielectric ,010402 general chemistry ,DFT ,water splitting ,01 natural sciences ,symbols.namesake ,General Materials Science ,business.industry ,Heterojunction ,[CHIM.CATA]Chemical Sciences/Catalysis ,021001 nanoscience & nanotechnology ,0104 chemical sciences ,Z-scheme ,[SDE]Environmental Sciences ,symbols ,Photocatalysis ,Optoelectronics ,Water splitting ,MoO3 ,Density functional theory ,van der Waals force ,MoS2 ,0210 nano-technology ,business ,photocatalysis ,Photocatalytic water splitting - Abstract
International audience; Two-dimensional (2D) van der Waals (vdW) heterostructures currently have attracted much attention in widespread research fields where semiconductor materials are key. With the aim of gaining insights into photocatalytic materials, we use density functional theory (DFT) calculations within the HSE06 functional to analyze the evolution of optoelectronic properties and high-frequency dielectric constant profiles of various 2D MoO3–xSx/MoS2 heterostructures modified by chemical and physical approaches. Although the MoO3/MoS2 heterostructure is a type III heterojunction associated with a metallic character, we found that exchanging the terminal oxo atoms of the MoO3–xSx single layer (SL) with sulfur enables shifting its CB position above the VB position of the MoS2 SL. This trend gives rise to a type II heterojunction where the band gap and charge transfer within the two layers are driven continuously by the S concentration in the MoO3–xSx SL. This fine-tuning leads to a versatile type II heterostructure proposed to provide a direct Z-scheme system valuable for photocatalytic water splitting.
- Published
- 2021