Issue |
E3S Web Conf.
Volume 582, 2024
1st International Conference on Materials Sciences and Mechatronics for Sustainable Energy and the Environment (MSMS2E 2024)
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Article Number | 02001 | |
Number of page(s) | 11 | |
Section | Materials Sciences in Energy | |
DOI | https://doi.org/10.1051/e3sconf/202458202001 | |
Published online | 22 October 2024 |
Electronic and Optical Properties of Double Perovskite Oxide LaFeWO6: A Theoretical Understanding from DFT Calculations
1 Laboratory of Engineering in Chemistry and Physics of Matter Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, 23000, Beni Mellal, Morocco.
2 UNESCO UNISA Africa Chair in Nanosciences & Nanotechnology (U2ACN2), College of Graduate Studies, University of South Africa (UNISA), Pretoria, South Africa.
3 Ecole Normale Superieure Mohammed V University, BP 5118, Rabat Morocco.
4 Lphe-modeling and simulation Faculty of Science, Mohammed V University in Rabat, Morocco.
In recent years, double perovskite oxides have gained attention as promising candidates in the realms of solar cells and catalysis. By adjusting their composition and engineering the band gap, numerous materials are being developed for energy-related applications. Oxide perovskites offer the benefit of a longer carrier lifetime compared to halide perovskites, which is advantageous for energy applications. In this study, we present a systematic theoretical analysis of a double perovskite oxide, examining his composition. The associated electronic and optical properties are discussed, along with prospects for identifying highly efficient materials within this family. This paper reports the study of electronic and optical properties of double perovskite oxide LaFeWO6 by utilizing the FP − LAPW method within the framework of (DFT). Results of density of states and energy bands are presented. The direct band gaps have been found for the systems by using the GGA approximation. Calculations of optical properties is also presented by considering the variations of optical parameters as a function of incident photon energy. The results indicate that LaFeWO6 exhibits a suitable band gap (0.71eV) for visible light absorption, along with promising electronic properties, making it a candidate for photocatalytic and photovoltaic applications.
Key words: Double perovskite oxides / Opto-electronic properties / DFT / Bands / photocatalytic
© The Authors, published by EDP Sciences, 2024
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