Optimal Bandgap of Double Perovskite La-Substituted Bi2FeCrO6 for Solar Cells: an ab initio GGA+U Study. (January 2017)

• Record Type: Journal Article
• Authors: Merabet, B.; Alamri, H.; Djermouni, M.; Zaoui, A.; Kacimi, S.; Boukortt, A.; Bejar, M.
• Is Part Of: Chinese physics letters. Volume 34:Number 1(2017:Jan.)
• Publication Date: 2017-01
• Subjects: 61.50.Ah -- 72.40.+w -- 73.22.Pr -- 78.56.-a -- 78.67.Wj; Physics -- Periodicals; Electronic journals; 530.05
• DOI: 10.1088/0256-307X/34/1/016101
• Languages: English
• ISSNs: 0256-307X

Abstract

Abstract : The ab initio generalized gradient approximation (GGA)+ U study of multiferroic (La 0.5 Bi 0.5 )2 FeCrO6 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) μB 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.