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首页> 外文期刊>Catalysis science & technology >Theoretical study on the intrinsic properties of In2Se3/MoS2 as a photocatalyst driven by near-infrared, visible and ultraviolet light
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Theoretical study on the intrinsic properties of In2Se3/MoS2 as a photocatalyst driven by near-infrared, visible and ultraviolet light

机译：理论研究的内在属性In2Se3 /二硫化钼作为光催化剂受近红外、可见光和紫外线

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摘要

Two-dimensional photocatalysts with full optical absorption have attracted widespread attention for water splitting and pollutant degradation, but only few single materials can meet this criterion. In the present work, for the first time, we theoretically constructed an In2Se3/MoS2 heterostructure composite and disclosed its outstanding oxidation ability for catalysis. The results revealed that the In2Se3/MoS2 composite comprised van der Waals heterojunctions. With the binding energy of 0.315 J m(-2), the heterostructure was thermodynamically stable. An indirect band gap of 0.88 eV was obtained, which was smaller than that of the monolayer. Facilitated by the type-II heterostructure, there was migration of photoinduced electrons from MoS2 to the In2Se3 monolayer, promoting the separation of charge carriers. Moreover, the mobility of the charge carriers in the composite was excellent because of their small effective mass and the outstanding optical absorption of infrared, visible and ultraviolet light. It was found that the electronic and optical properties were strain-tunable. Specifically, under a strain of 4%, the composite band changed from p-type to n-type, and the light absorption further broadened to the near-infrared region. Certain aspects of the theoretical findings were observed experimentally. It is envisioned that In2Se3/MoS2 is a potential photoelectric material for experimental research in the area of photocatalysis.
机译：二维与完整的光催化剂吸收吸引了广泛的关注水分裂以及污染物的降解,但只有少数单一材料能满足这一点标准。时间,我们从理论上构建一个In2Se3 /二硫化钼异质结构复合和披露优秀的催化氧化能力。结果显示,In2Se3 /二硫化钼复合由范德瓦耳斯垂直。结合能0.315 J m (2)异质结构是热力学稳定。间接带隙0.88 eV得到是小比单层。促进ⅱ型异质结构,是光诱导电子从二硫化钼迁移In2Se3单层,促进分离的运营商。载流子的复合棒极了因为他们的小的有效质量和优秀的光学吸收红外线,可见光和紫外线。电子和光学性质strain-tunable。4%,复合乐队从p型n型,光吸收扩大到近红外区域。方面的理论研究结果实验。是一个潜在的光电材料吗领域的实验研究光催化作用。

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