2D MoO3–xSx/MoS2 van der Waals Assembly: A Tunable Heterojunction with Attractive Properties for Photocatalysis,ACS Applied Materials & Interfaces

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2D MoO3–xSx/MoS2 van der Waals Assembly: A Tunable Heterojunction with Attractive Properties for Photocatalysis
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2021-07-26 , DOI: 10.1021/acsami.1c08200
Masoud Shahrokhi ₁ , Pascal Raybaud _{1,

2} , Tangui Le Bahers ₁

Affiliation

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 MoO_3–xS_x/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 MoO_3–xS_x 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 MoO_3–xS_x SL. This fine-tuning leads to a versatile type II heterostructure proposed to provide a direct Z-scheme system valuable for photocatalytic water splitting.

中文翻译：

二维 MoO3–xSx/MoS2 范德华组装：具有吸引力的光催化性能的可调异质结

二维 (2D) 范德华 (vdW) 异质结构目前在半导体材料是关键的广泛研究领域引起了广泛关注。为了深入了解光催化材料，我们在 HSE06 泛函中使用密度泛函理论 (DFT) 计算来分析各种 2D MoO _{3– x} S _x /MoS ₂异质结构的光电性能和高频介电常数曲线的演变通过化学和物理方法修改。尽管 MoO ₃ /MoS ₂异质结是与金属特性相关的 III 型异质结，但我们发现交换 MoO _3-_x的末端氧原子含硫的S _x单层 (SL) 能够将其 CB 位置移动到 MoS ₂ SL的 VB 位置上方。这种趋势产生了 II 型异质结，其中两层内的带隙和电荷转移由 MoO _{3– x} S _x SL 中的 S 浓度连续驱动。这种微调导致提出了一种多功能的 II 型异质结构，以提供对光催化水分解有价值的直接 Z 方案系统。

更新日期：2021-08-04

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