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Electronic band structure, mechanical and optical characteristics of new lead-free halide perovskites for solar cell applications based on DFT computation
Y NASSAH A BENMAKHLOUF L HADJERIS T HELAIMIA R KHENATA A BOUHEMADOU S BIN OMRAN R SHARMA SOURAYA GOUMRI SAID V SRIVASTAVA
Volume 46 Published: 27 March 2023 Article ID 0055
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https://www.ias.ac.in/article/fulltext/boms/046/0055 -
Keywords
Fluoroperovskite ;ab initio ;mechanical properties ;electronic structure ;optical properties. -
Abstract
Recently, photovoltaic solar cells have been revolutionized by adopting ABX$_3$ halide perovskite materials as photoabsorbers. In the recent past, lead halide perovskites have attracted significant research interest. However, owing to its toxicity, alternative lead-free materials are currently being actively sought. In this work, we report the computational results of the structural, electronic, optical and elastic properties of the unexplored lead-free halide fluoroperovskite material ASiF$_3$ (A = Li, Na, K and Rb) by means of first-principles calculations. The computed energetic and elastic properties assert that the formation of the ASiF$_3$ cubic systems is energetically favourable and mechanically stable. According to the results, LiSiF$_3$ and NaSiF$_3$ are indirect bandgap semiconductors, which are not appropriate for solar cell applications. The calculated elastic, electronic and optical properties indicate that KSiF$_3$ and RbSiF$_3$ alloys are isotropic and exhibit high ductility. They have reasonable direct bandgaps, a small effective mass and good light absorption, making them suitable for single-junction photovoltaic cells and other optoelectronic applications in the visible and UV regions of the electromagnetic spectrum.
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Author Affiliations
Y NASSAH1 A BENMAKHLOUF2 L HADJERIS1 T HELAIMIA2 R KHENATA3 A BOUHEMADOU4 S BIN OMRAN5 R SHARMA6 SOURAYA GOUMRI SAID7 V SRIVASTAVA8
- Département de Physique, Faculté des Sciences Exactes, Université L’Arbi ben M’hidi, 04000 Oum El Bouaghi, Algeria
- Département de Tronc Commun de Sciences et de Technologie, Faculté de Technologie, Université AmarTelidji, 03000 Laghouat, Algeria
- Laboratoire de Physique Quantique et de Modélisation Mathe´matique (LPQ3M), De´partement de Technologie, Université de Mascara, 29000 Mascara, Algérie
- Laboratory for Developing New Materials and their Characterization, University Farhat Abbes-Setif 1, 19000 Setif, Algeria
- Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451, Saudi Arabia
- Department of Applied Science, Feroze Gandhi Institute of Engineering and Technology, Raebareli 229001, India
- College of Science, Physics Department, Alfaisal University, Riyadh 11533, Saudi Arabia
- Department of Physics, School of Chemical Engineering and Physical Sciences, Lovely Professional University, Phagwara 144411, India
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Dates
- Published
- 27 March 2023
- Manuscript received
- 4 September 2022
- Accepted
- 7 November 2022
- Final version published online
- 27 March 2023
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Bulletin of Materials Science
Volume 46, 2023
All articles
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