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 | 02006 | |
Number of page(s) | 13 | |
Section | Materials Sciences in Energy | |
DOI | https://doi.org/10.1051/e3sconf/202458202006 | |
Published online | 22 October 2024 |
Ab initio study of the structural, electronic, and optical properties of MgTiO3 perovskite materials doped with N and P
1 Engineering and Applied Physics Team (EAPT), Superior School of Technology, Sultan Moulay Slimane University, Beni Mellal, Morocco
2 The Moroccan Association of Sciences and Techniques for Sustainable Development (MASTSD), Beni Mellal, Morocco
3 ERCI2A, FSTH, Abdelmalek Essaadi University The institution will open in a new tab, Tetouan, Morocco
4 CONAHCYT- Faculty of Chemical Sciences and Engineering, The Autonomous University of Morelos State, Cuernavaca, Morelos, Mexico
This study investigates the electronic, optical, and structural properties of MgTiO3 perovskite materials, whether pure or doped with elements such as nitrogen (N) and phosphorus (P). The investigation utilizes density functional theory (DFT) with the GGA-mBJ approximation as implemented in the Wien2k code. The results show that the band gap energy of doped MgTiO3 is significantly lower than that of pure MgTiO3, which has a band gap of 2.933 eV, at oxygen sites with Y (N, and P). In particular, with N and P, the band gaps drop to 1.74 and 0.65 eV moreover, the Fermi energy (Ef) level shifts towards the valence band (VB) in a p-type semiconductor (SC). Further, we have analyzed the optical characteristics of these systems, including their dielectric function (ε1 and ε2), optical conductivity (σ), absorption coefficient (α), and refractive index (n). Furthermore, doping with N and P increases absorption in the visible spectrum, which raises the photocatalytic activity in the presence of light because the doped materials’ valence and conduction bands transition more readily, producing hydrogen. The discoveries above suggest that these materials possess a broad spectrum of applications, encompassing the creation of optoelectronic apparatus.
© The Authors, published by EDP Sciences, 2024
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