HAL will be down for maintenance from Friday, June 10 at 4pm through Monday, June 13 at 9am. More information
Skip to Main content Skip to Navigation
Journal articles

2D MoO3-xSx/MoS2 van der Waals Assembly: a Tunable Heterojunction with Attractive Properties for Photocatalysis

Abstract : 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.
Document type :
Journal articles
Complete list of metadata

Contributor : Catherine Belli Connect in order to contact the contributor
Submitted on : Friday, September 24, 2021 - 2:29:42 PM
Last modification on : Tuesday, January 4, 2022 - 5:51:26 AM


 Restricted access
To satisfy the distribution rights of the publisher, the document is embargoed until : 2022-07-26

Please log in to resquest access to the document



Masoud Shahrokhi, Pascal Raybaud, Tangui Le Bahers. 2D MoO3-xSx/MoS2 van der Waals Assembly: a Tunable Heterojunction with Attractive Properties for Photocatalysis. ACS Applied Materials & Interfaces, Washington, D.C. : American Chemical Society, 2021, 13 (30), pp.36465-36474. ⟨10.1021/acsami.1c08200⟩. ⟨hal-03353918⟩



Record views