Ab initio analysis of photocatalytic water splitting in Arsenene and Antimonene

IF 4.7 3区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Photochemistry and Photobiology A-chemistry Pub Date : 2025-07-28 DOI:10.1016/j.jphotochem.2025.116656

Sheng-an Chen, Wen-yu Fang, Kai Jin

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Abstract

Arsenene and Antimonene represent exciting advancements in the field of 2D materials. This article demonstrates that Arsenene and Antimonene possess high stability, and deliver indirect semiconductor characteristics with band gaps of 2.23 and 1.80 eV, respectively. Besides, it reveals that the monolayers could be promising candidates for photocatalytic water splitting applications, as their band edges can cover the potential for both H⁺/H₂ and O₂/H₂O reactions across a wide range of pH environments. Furthermore, the monolayers exhibit exciton binding energies of 570 and 610 meV, along with a strong absorption coefficient (∼10⁵ cm⁻¹) for solar light. As a result, they demonstrate excellent solar-to‑hydrogen efficiencies of 7 % and 6 %, respectively. Interestingly, the band edges of the two monolayers were also estimated using the absolute electronegativity approximation, which was found to underestimate the band edges and, in turn, overestimate the solar-to‑hydrogen efficiency.

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砷和锑烯光催化水裂解的从头算分析

Arsenene和Antimonene代表了二维材料领域令人兴奋的进步。本文证明了Arsenene和Antimonene具有很高的稳定性，并提供间接半导体特性，带隙分别为2.23和1.80 eV。此外，它还揭示了单分子膜可能是光催化水分解应用的有希望的候选者，因为它们的能带边缘可以覆盖在广泛的pH环境下的H+/H2和O2/H2O反应的潜力。此外，单分子层表现出570和610 meV的激子结合能，以及对太阳光的强吸收系数（~ 105 cm−1）。因此，它们表现出优异的太阳能-氢效率，分别为7%和6%。有趣的是，两个单层膜的能带边缘也使用绝对电负性近似来估计，这被发现低估了能带边缘，反过来又高估了太阳能-氢效率。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Photochemistry and Photobiology A-chemistry 化学-物理化学

CiteScore

7.90

自引率

7.00%

发文量

580

审稿时长

48 days

期刊介绍： JPPA publishes the results of fundamental studies on all aspects of chemical phenomena induced by interactions between light and molecules/matter of all kinds. All systems capable of being described at the molecular or integrated multimolecular level are appropriate for the journal. This includes all molecular chemical species as well as biomolecular, supramolecular, polymer and other macromolecular systems, as well as solid state photochemistry. In addition, the journal publishes studies of semiconductor and other photoactive organic and inorganic materials, photocatalysis (organic, inorganic, supramolecular and superconductor). The scope includes condensed and gas phase photochemistry, as well as synchrotron radiation chemistry. A broad range of processes and techniques in photochemistry are covered such as light induced energy, electron and proton transfer; nonlinear photochemical behavior; mechanistic investigation of photochemical reactions and identification of the products of photochemical reactions; quantum yield determinations and measurements of rate constants for primary and secondary photochemical processes; steady-state and time-resolved emission, ultrafast spectroscopic methods, single molecule spectroscopy, time resolved X-ray diffraction, luminescence microscopy, and scattering spectroscopy applied to photochemistry. Papers in emerging and applied areas such as luminescent sensors, electroluminescence, solar energy conversion, atmospheric photochemistry, environmental remediation, and related photocatalytic chemistry are also welcome.