Tariq S, Omari L H, Mezzat F, Hlil E K
LPMAT, Faculty of Sciences Ain-Chock, Hassan II University of Casablanca, Morocco.
LaMCScI, URL-CNRST, Faculty of Sciences, University Mohammed V of Rabat, Morocco.
Heliyon. 2024 Nov 12;10(22):e40315. doi: 10.1016/j.heliyon.2024.e40315. eCollection 2024 Nov 30.
Inorganic halide perovskites, such as Cs₂InSbX₆ (X = F, Cl), have shown potential for next-generation solar cells and photocatalysis due to their light-capturing properties. However, concerns about stability and toxicity in lead-based perovskites drive the need for eco-friendly alternatives like antimony-based compounds. This study employed Density Functional Theory (DFT) calculations to explore how mechanical strain affects the electronic and optical properties of Cs₂InSbX₆. Without strain, Cs₂InSbF₆ and Cs₂InSbCl₆ exhibit bandgaps of 2.06 eV and 1.20 eV, respectively. We investigated how strain ranging from -5% to +5 % influences these materials' performance in optoelectronic and photocatalytic applications. Notably, negative strain enhances absorption and quantum efficiency for both compounds, particularly Cs₂InSbCl₆, which shows superior absorption in the visible spectrum. Our findings suggest that Cs₂InSbCl₆, with a tunable bandgap and favorable optical characteristics under strain, is a promising candidate for environmentally friendly applications, including solar cells and photocatalysis.
无机卤化物钙钛矿，如Cs₂InSbX₆（X = F，Cl），由于其光捕获特性，在下一代太阳能电池和光催化方面显示出潜力。然而，对铅基钙钛矿稳定性和毒性的担忧促使人们需要像锑基化合物这样的环保替代品。本研究采用密度泛函理论（DFT）计算来探究机械应变如何影响Cs₂InSbX₆的电子和光学性质。在无应变情况下，Cs₂InSbF₆和Cs₂InSbCl₆的带隙分别为2.06 eV和1.20 eV。我们研究了从 -5%到 +5%的应变如何影响这些材料在光电和光催化应用中的性能。值得注意的是，负应变增强了这两种化合物的吸收和量子效率，特别是Cs₂InSbCl₆，它在可见光谱中表现出优异的吸收。我们的研究结果表明，Cs₂InSbCl₆具有可调节的带隙且在应变下具有良好的光学特性，是包括太阳能电池和光催化在内的环保应用的有前途的候选材料。
