Z型InN/SnS_(2)范德华异质结增强光催化水分解  

Z-scheme InN/SnS_(2) van der Waals heterojunctionincreases photocatalytic overall water splitting

作　　者：戴卓旎 盛威 许英[1,2] DAI Zhuo-Ni;SHENG Wei;XU Ying(School of Physics and Electronic Science,Hunan University of Science and Technology,Xiangtan 411201,China;Hunan Provincial Key Laboratory of Intelligent Sensors and Advanced Sensor Materials,Xiangtan 411201,China)

机构地区：[1]湖南科技大学物理与电子科学学院,湘潭411201 [2]智能传感器与新型传感材料湖南省重点实验室,湘潭411201

出　　处：《原子与分子物理学报》2024年第6期1-5,共5页Journal of Atomic and Molecular Physics

基　　金：湖南省研究生科研创新项目(CX20221060);湖南省教育厅科研基金(22A0342)。

摘　　要：寻找高效的光催化剂分解水制氢是解决能源危机和环境问题的有效途径之一.基于第一性原理,对InN/SnS_(2)异质结的几何结构、电子结构和光催化水分解性能进行研究.结果表明InN/SnS_(2)异质结是具有的Ⅱ型能带排列半导体材料可以有效地分离电子空穴对.在光激发下,较小的带隙以及合适的内建电场使得光生载流子迁移路径成“Z”字型,这保留了InN/SnS_(2)异质结强氧化还原能力.光生电子在InN的导带底累积并发生析氢反应,而积累在SnS_(2)上的光生空穴使析氧反应自发发生.它们的带边位置都跨越了水的氧化还原电位,证明能够实现水的完全分解.因此,InN/SnS_(2)异质结有希望成为高效光解水催化剂.Finding an efficient photocatalyst to decompose water into hydrogen is one of the effective ways to solve the energy crisis and environmental problems. For the InN/SnS_(2) heterojunction, the geometric property, the electronic structure and photocatalytic properties for water splitting are explored based on first-principles calculations. The results suggest that InN/SnS_(2) heterostructure is a type-II band alignment to effectively separate carriers. Under the light radiation, a narrow band gap and intrinsic electric field can accelerate the transfer of photogenerated carriers along the Z-shaped path, which preserves the strong redox ability of InN/SnS_(2) heterojunction. The photo-generated electrons on InN make the hydrogen evolution reaction happen continuously, while the photo-generated holes on SnS_(2) make the oxygen evolution reaction happen continuously. The band edge position of InN/SnS_(2) heterojunction can span the redox potential for the photocatalytic overall water splitting. Therefore, the results show that InN/SnS_(2) heterojunction is a potential direct Z-scheme photocatalyst for photocatalytic water splitting to produce hydrogen.

关 键 词：第一性原理 水分解 直接Z型异质结 光催化 

分 类 号：O64[理学—物理化学]