| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Optimal Bandgap of Double Perovskite La-Substituted Bi$_{2}$FeCrO$_{6}$ for Solar Cells: an ab initio GGA+$U$ Study |
| B. Merabet1,2**, H. Alamri3, M. Djermouni2,4, A. Zaoui2, S. Kacimi2, A. Boukortt5, M. Bejar6 |
1Electrotechnics Department, Faculty of Technology, Mustapha Stambouli University, Mascara 29000, Algeria
2Computational Materials Physics Laboratory, UDL-SBA 22000, Algeria
3Physics Department-University College, Umm Al-Qura University, Makkah, Saudi Arabia
4Centre Universitaire Ahmed Zabana, Relizane 48000, Algeria
5Elaboration Characterization Physico-Mechanics of Materials and Metallurgical Laboratory ECP3M, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University of Mostaganem, Mostaganem 27000, Algeria
6Laboratoire de Physique Appliquée, Faculté des Sciences, Université de Sfax, Sfax 3000, Tunisie
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| Cite this article: |
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B. Merabet, H. Alamri, M. Djermouni et al 2017 Chin. Phys. Lett. 34 016101 |
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Abstract The ab initio generalized gradient approximation (GGA)+$U$ study of multiferroic (La$_{0.5}$Bi$_{0.5}$)$_{2}$FeCrO$_{6}$ in pnma structure and ferri-magnetic order, including Hubbard corrections ($U=4.1$ eV) for transition metal/rare earth $d$-electrons with 20 atoms cell, shows optimum local magnetic moments of (Cr$^{3+}$, Fe$^{3+})$ equal to ($-$2.56, 4.14) $\mu$B and an ideal spin-down band gap of 1.54 eV. Tuned-band gap La-substituted double oxide perovskites BFCO should exhibit enhanced visible-light absorption and carrier mobility, thus could be convenient light absorbers and then efficient alternatives to wide-gap chalcopyrite absorber-based solar cells failing to achieve highest power conversion efficiencies, and even compete with their metal-organic halide perovskites counterparts.
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Received: 26 August 2016
Published: 29 December 2016
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| PACS: |
61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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72.40.+w
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(Photoconduction and photovoltaic effects)
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73.22.Pr
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(Electronic structure of graphene)
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78.56.-a
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(Photoconduction and photovoltaic effects)
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78.67.Wj
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(Optical properties of graphene)
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