拉伸应变对无铅空位有序双钙钛矿Cs2PtI6光催化电子和光学性质的影响

IF 3.5 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Dj. Hemidi, B. Rezini, T. Seddik, M. Batouche, W. Ouerghui, Jasim Mohammed Abbas, Kareem Yusuf, H. Ben Abdallah, Sajal Biswas
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引用次数: 0

摘要

在可持续能源领域内,将太阳能转化为化学燃料是一个相当大的挑战。近年来,空位有序双钙钛矿材料作为太阳能捕获领域中有发展前景的材料受到了广泛的关注。基于DFT计算,研究了应变效应下Cs2PtI6的光电性能和光催化性能。该Cs2PtI6化合物的间接带隙(Г-X)为1.41 eV,在外加拉伸应变作用下,带隙增大至1.998 eV。从光学性质计算来看,应变的影响是明显的,未应变的Cs2PtI6的R(0)从16.8%降低到12.5%。值得注意的是,在3 eV以下的能谱中,在可见光范围内获得的损失能量仍然很小(小于0.1),表明该材料在拉伸应变下的能量损失最小。此外,本研究确定了6%的应变对Cs2PtI6作为太阳能水分解的候选物的可行性,与未应变的形式相比,在pH值为6至11的情况下,Cs2PtI6在水氧化中的效率提高了。此外,6%拉伸应变的应用显著提高了Cs2PtI6作为光催化剂将CO2转化为C2H4、CH3COOH、CH4和石墨C等有价化合物的效率,特别是在pH = 7时。这些发现突出了应变工程在提高Cs2PtI6太阳能驱动化学转化性能方面的效率,代表了可持续能源研究的重大进步。图形抽象
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Tensile strain effect on electronic and optical properties of lead-free vacancy-ordered double perovskites Cs2PtI6 for photocatalytic applications

The conversion of solar energy into chemical fuel poses a considerable challenge within the realm of sustainable energy. Recently vacancy-ordered double perovskite materials have attracted much consideration as promising entities in the domain of solar energy capture. Based on DFT calculation, optoelectronic and photocatalytic properties of Cs2PtI6 under strain effect were investigated. This Cs2PtI6 compound shows indirect band gap (Г–X) of 1.41 eV, and under applied tensile strain this band gap value widens to 1.998 eV. From optical properties calculation, the influence of strain is evident in the reduction of R (0) from 16.8% for unstrained Cs2PtI6 to 12.5%. Notably, the obtained loss energy within the visible range remains obviously small (below 0.1) in the energy spectrum below 3 eV, showcasing minimal energy loss in this material under tensile strain. Furthermore, this investigation establishes the viability of 6% applied strain to highlighting Cs2PtI6 as a candidate for solar water splitting, enhancing its efficacy in H2O oxidation for pH levels ranging from 6 to 11 compared to the unstrained form. Moreover, the application of 6% tensile strain significantly improves the efficiency of Cs2PtI6 as a photocatalyst for converting CO2 into valuable compounds like C2H4, CH3COOH, CH4, and graphite C, particularly notable at pH = 7. These findings highlight the efficiency of strain engineering in advancing the performance of Cs2PtI6 for solar-driven chemical transformations, representing a significant stride in sustainable energy research.

Graphical abstract

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来源期刊
Journal of Materials Science
Journal of Materials Science 工程技术-材料科学:综合
CiteScore
7.90
自引率
4.40%
发文量
1297
审稿时长
2.4 months
期刊介绍: The Journal of Materials Science publishes reviews, full-length papers, and short Communications recording original research results on, or techniques for studying the relationship between structure, properties, and uses of materials. The subjects are seen from international and interdisciplinary perspectives covering areas including metals, ceramics, glasses, polymers, electrical materials, composite materials, fibers, nanostructured materials, nanocomposites, and biological and biomedical materials. The Journal of Materials Science is now firmly established as the leading source of primary communication for scientists investigating the structure and properties of all engineering materials.
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