| 引用本文格式: Dai Zhuo-Ni,Sheng Wei,Xu Ying. Z-scheme InN/SnS2 van der Waals heterojunction increases photocatalytic overall water splitting [J]. J. At. Mol. Phys., 2024, 41(6): 061001 (in Chinese) [戴卓旎,盛威,许英. Z型InN/SnS2范德华异质结增强光催化水分解 [J]. 原子与分子物理学报, 2024, 41(6): 061001] |
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| Z型InN/SnS2范德华异质结增强光催化水分解 |
| Z-scheme InN/SnS2 van der Waals heterojunction increases photocatalytic overall water splitting |
| 摘要点击 494 全文点击 52 投稿时间：2023-03-15 修订日期：2023-04-03 |
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| DOI编号
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| 中文关键词
第一性原理，水分解，直接Z型异质结，光催化 |
| 英文关键词
First-Principles, Water splitting, Direct Z-scheme heterojunction, photocatalysis |
| 基金项目
湖南省研究生科研创新项目（CX20221060） |
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| 中文摘要
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| 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/SnS2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/SnS2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/SnS2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SnS2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/SnS2异质结有希望成为高效光解水催化剂. |
| 英文摘要
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| 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/SnS2 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/SnS2 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/SnS2 heterojunction. The photo-generated electrons on InN make the hydrogen evolution reaction happen continuously, while the photo-generated holes on SnS2 make the oxygen evolution reaction happen continuously. The band edge position of InN/SnS2 heterojunction can span the redox potential for the photocatalytic overall water splitting. Therefore, the results show that InN/SnS2 heterojunction is a potential direct Z-scheme photocatalyst for photocatalytic water splitting to produce hydrogen. |
