Engineering optoelectronic properties of the Pb-free perovskite FASiBr3 − XIX (X = 0, 1, 2 or 3) for photovoltaic applications: first principle analysis

IF 1.7 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

The European Physical Journal B Pub Date : 2025-04-11 DOI:10.1140/epjb/s10051-025-00909-2

Youssef El Arfaoui, Mohammed Khenfouch, Nabil Habiballah, Simone Giusepponi

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Abstract

Lead-free perovskites have become a potential candidate for the development of the photovoltaic field. Here, we explored the structural and optoelectronic characteristics of silicon-perovskite FASiBr_3 − XI_X (X = 0, 1, 2 or 3) for solar device applications. Density functional theory has been applied. The band structure shows that FASiBr₃ FASiBr₂I, FASiBrI₂ and FASiI₃ have a semiconductor nature with a direct band gap of (2.09 eV) (2.60 eV) PBE(HSE), (1.90 eV) (2.38 eV) PBE(HSE), (1.71 eV) (2.12 eV) PBE(HSE) and 1.60 eV (2.08) PBE(HSE), respectively. In addition, the studied perovskites also exhibited great optical properties including, high absorption; moreover, we showed that the substitution of Br by I in FASiBr₃ perovskite can considerably enhance the optical behavior. The dielectric function showed that the edge of absorption of Br-substituted I in FASiBr₃ perovskite was shifted towards the low energy zone (red-shift) compared to FASiBr₃. As a result, FASiI₃ experiences greater absorption capability than its FASiBr₃ counterpart. These analyses indicate that FASiI3 is the best candidate for use as a Pb-free material for perovskite solar cells.

Graphical abstract

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用于光伏应用的无铅钙钛矿FASiBr3−XIX （X = 0,1,2或3）的工程光电特性：第一性原理分析

无铅钙钛矿已成为光伏领域发展的潜在候选材料。在这里，我们探索了硅钙钛矿FASiBr3−XIX （X = 0,1,2或3）的结构和光电子特性，用于太阳能器件应用。密度泛函理论已被应用。带结构表明，FASiBr3、FASiBr2I、FASiBrI2和FASiI3具有半导体性质，直接带隙分别为（2.09 eV）（2.60 eV） PBE（HSE）、（1.90 eV）（2.38 eV） PBE（HSE）、（1.71 eV）（2.12 eV） PBE（HSE）和1.60 eV (2.08) PBE（HSE）。此外，所研究的钙钛矿还表现出良好的光学性质，包括：高吸收；此外，我们发现用I取代FASiBr3钙钛矿中的Br可以显著提高其光学性能。介电函数表明，与FASiBr3相比，FASiBr3钙钛矿中br取代I的吸收边缘向低能区（红移）移动。因此，FASiI3比FASiBr3具有更强的吸收能力。这些分析表明FASiI3是钙钛矿太阳能电池无铅材料的最佳候选材料。图形抽象

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