Photocatalytic property of GeI2 nanotubes for hydrogen evolution via water splitting: density functional theory calculations

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-08-08 DOI:10.1016/j.ssc.2025.116100

Huanyu Zhao , Xuan Hui , Yingtao Zhu , Long Zhang , Chao Wang

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引用次数: 0

Abstract

The geometric structures and electronic properties of single-walled and double-walled GeI₂ nanotubes are investigated using the hybrid density functional (HSE06) in this paper. For single-walled GeI₂ nanotubes, we observed that the band gap values increased with the increase of diameter (band gap from 2.63 to 2.82 eV). Compared with GeI₂ monolayer (2.85 eV), their band gap width is significantly reduced, and occurs in the transition from monolayer to nanotube. Moreover, the double-walled GeI₂ NTs display II-type band structure characteristics and have narrower band gaps compared to single-walled NTs, the nanotube meets the photocatalytic redox potential with pH values between 0 and 7, while better performance in neutral conditions. Meanwhile, the (15, 0)@(30, 0) DW GeI₂ NT have a STH efficiencies of photocatalyst were increased about 2.3-fold higher than that of monolayer (0.94 %). Based on the above analysis, we believe that the double-walled GeI₂ NTs have greater application potential in photocatalytic hydrolysis.

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GeI2纳米管对水裂解析氢的光催化性能：密度泛函理论计算

利用杂化密度泛函（HSE06）研究了单壁和双壁GeI2纳米管的几何结构和电子性能。对于单壁GeI2纳米管，我们观察到带隙值随着直径的增加而增加（带隙从2.63 eV增加到2.82 eV）。与GeI2单层（2.85 eV）相比，它们的带隙宽度明显减小，并发生在从单层到纳米管的过渡中。此外，与单壁纳米管相比，双壁GeI2纳米管表现出ii型带结构特征，带隙更窄，在pH值为0 ~ 7时，纳米管满足光催化氧化还原电位，在中性条件下性能更好。同时，（15,0）@(30,0)DW gei2nt的光催化效率比单层（0.94%）提高了约2.3倍。基于以上分析，我们认为双壁gei2nts在光催化水解方面具有更大的应用潜力。

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

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.