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
1 Electrotechnics Department, Faculty of Technology, Mustapha Stambouli University, Mascara 29000, Algeria2 Computational Materials Physics Laboratory, UDL-SBA 22000, Algeria3 Physics Department-University College, Umm Al-Qura University, Makkah, Saudi Arabia4 Centre Universitaire Ahmed Zabana, Relizane 48000, Algeria5 Elaboration Characterization Physico-Mechanics of Materials and Metallurgical Laboratory ECP3M, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University of Mostaganem, Mostaganem 27000, Algeria6 Laboratoire de Physique Appliquée, Faculté des Sciences, Université de Sfax, Sfax 3000, Tunisie
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.
收稿日期: 2016-08-26
出版日期: 2016-12-29
:
61.50.Ah
(Theory of crystal structure, crystal symmetry; calculations and modeling)
72.40.+w
(Photoconduction and photovoltaic effects)
73.22.Pr
(Electronic structure of graphene)
78.56.-a
(Photoconduction and photovoltaic effects)
78.67.Wj
(Optical properties of graphene)
引用本文:
. [J]. 中国物理快报, 2017, 34(1): 16101-016101.
ab initio GGA+$U$ Study. Chin. Phys. Lett., 2017, 34(1): 16101-016101.
链接本文:
https://cpl.iphy.ac.cn/CN/10.1088/0256-307X/34/1/016101
或
https://cpl.iphy.ac.cn/CN/Y2017/V34/I1/16101
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2017, Vol. 34 
