一种直接 Z 型 GaTe/AsP 范德华异质结构:一种用于整体水分离的高效光催化剂,具有极强的光学吸收能力和卓越的催化活性

IF 2.1 4区 化学 Q3 CHEMISTRY, PHYSICAL Surface Science Pub Date : 2024-07-14 DOI:10.1016/j.susc.2024.122553
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引用次数: 0

摘要

当前的能源危机和环境污染需要一种创新的制氢方法。光催化水分离已成为一种潜在的解决方案,但开发高效的光催化剂仍是关键挑战。在此,我们利用第一原理计算研究了由 GaTe 和 AsP 单层组成的范德华异质结的结构、电子、光学和光催化特性。所构建的 GaTe/AsP 异质结具有热力学、动力学和热稳定性。GaTe 和 AsP 单层的间接带隙 1.68 eV 分别小于 2.21 eV 和 2.45 eV,这增强了 GaTe/AsP 异质结在可见光和紫外线(UV)区域的光吸收。GaTe/AsP 异质结的 II 型能带排列使光生成的电子和空穴有效地分离到不同的层,并延长了它们的寿命。从 GaTe 侧到 AsP 侧的内置电场诱导出一种直接 Z 型异质结光催化剂,它具有很高的氧化还原反应动力学和高达 14.10 % 的太阳能转化为氢气的效率。我们的研究表明,GaTe/AsP 异质结构是一种高效的整体水分离光催化剂。
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A direct Z-scheme GaTe/AsP van der Waals heterostructure: A promising high efficiency photocatalyst for overall water splitting with strong optical absorption and superior catalytic activity

The existing energy crisis and environmental pollution require an innovative approach to hydrogen production. Photocatalytic water-splitting has emerged as a potential solution, but the development of efficient photocatalysts remains the key challenge. Here, we employ first-principles calculations to investigate the structural, electronic, optical and photocatalytic characteristics of a van der Waals heterojunction comprising GaTe and AsP monolayers. The constructed GaTe/AsP heterojunction is thermodynamic, dynamical and thermal stable. The smaller indirect bandgap 1.68 eV than 2.21 eV and 2.45 eV for the constituent GaTe and AsP monolayers respectively, enhances the optical absorption of the GaTe/AsP heterojunction in visible and ultraviolet (UV) regions. The type-II band alignment of the GaTe/AsP heterojunction makes an efficient separation of photogenerated electrons and holes to different layers and extension their lifespans. The built-in electric field from GaTe side to AsP side induces a direct Z-scheme heterojunction photocatalyst with high redox reaction kinetic and high solar-to-hydrogen efficiency of 14.10 %. Our study demonstrates that the GaTe/AsP heterostructure is as efficient photocatalysts for overall water-splitting.

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来源期刊
Surface Science
Surface Science 化学-物理:凝聚态物理
CiteScore
3.30
自引率
5.30%
发文量
137
审稿时长
25 days
期刊介绍: Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.
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