https://doi.org/10.1140/epjb/s10051-025-00909-2
Regular Article - Solid State and Materials
Engineering optoelectronic properties of the Pb-free perovskite FASiBr3 − XIX (X = 0, 1, 2 or 3) for photovoltaic applications: first principle analysis
1
Theoretical Physics and High Energy Laboratory (LPTHE), Department of Physics, Faculty of Science, Ibn Zohr University, Agadir, Morocco
2
Materials, Electrical Systems, Energy and Environment Laboratory (LMS3E), Materials and Energy Engineering Group, Faculty of Applied Sciences, Department of Applied Physics, Ait Melloul, Ibn Zohr University, 86153, Agadir, Morocco
3
TERIN-ICT Division, Italian National Agency for New Technologies, Energy and Sustainable Economic Development (ENEA), CR Casaccia, 00123, Rome, Italy
a
youssef.elarfaoui@edu.uiz.ac.ma
Received:
30
May
2024
Accepted:
20
March
2025
Published online:
11
April
2025
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 FASiBr3 − XIX (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.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjb/s10051-025-00909-2.
© The Author(s) 2025
Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
