Tuning the photocatalytic performance of halide perovskites for efficient solar hydrogen production: A DFT study of CsGeCl3-xXx (X= Br, I)

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2024-10-09 DOI:10.1016/j.ssc.2024.115721

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引用次数: 0

Abstract

Photoelectrochemical water splitting holds immense potential for sustainable hydrogen production to address mounting energy demands. However, the development of efficient and cost-effective photocatalysts remains a significant challenge. Perovskites, recognized for their cost-effectiveness and tunable characteristics, show potential as viable candidates in this context. Our investigation is the first to mark the photocatalytic efficacy of CsGeCl₃. The findings reveal a modest solar-to-hydrogen (STH) efficiency of 0.74 % due to its wide bandgap energy. Halide mixing with iodine and bromine significantly improves the STH efficiencies, reaching approximately 8.47 %. In addition, applying uniaxial compressive stress further boosts the efficiency to 14.6 %. In this study, we employed the density functional theory (DFT) through the WIEN2k software to scrutinize the structural, electronic, optical, photocatalytic, and thermoelectric properties of all the studied structures. Furthermore, the study evaluated the compounds' capacity for CO₂ photoreduction, susceptibility to degradation, and the influence of pH on their photocatalytic performance. The insights gained from this work contribute to the development of efficient and cost-effective perovskite-based photocatalysts for renewable hydrogen production.

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调节卤化物过氧化物的光催化性能以实现高效太阳能制氢：CsGeCl3-xXx (X= Br, I) 的 DFT 研究

光电化学水分裂在可持续制氢方面具有巨大潜力，可满足日益增长的能源需求。然而，开发高效且具有成本效益的光催化剂仍是一项重大挑战。在这一背景下，因其成本效益和可调特性而被公认为可行候选材料的过氧化物显示出了潜力。我们的研究首次标明了 CsGeCl3 的光催化功效。研究结果表明，由于其带隙能量较宽，太阳能转化为氢气（STH）的效率为 0.74%。与碘和溴的卤化物混合可显著提高 STH 效率，达到约 8.47%。此外，施加单轴压应力可将效率进一步提高到 14.6%。在这项研究中，我们通过 WIEN2k 软件采用密度泛函理论（DFT）仔细研究了所有研究结构的结构、电子、光学、光催化和热电性能。此外，研究还评估了这些化合物的二氧化碳光氧化能力、降解敏感性以及 pH 值对其光催化性能的影响。这项研究获得的启示有助于开发高效、经济的珍珠岩基光催化剂，用于可再生制氢。

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.