Optoelectronic Study of (MA)2NaBiX6 (MA= methylammonium; X=Cl,Br, I) Hybrid Double Perovskites by Ab initio Simulation
Abstract
High prospects for different optoelectronic applications have drawn much effort towards hybrid double perovskites for the commercialization of environmentally friendly Pb-free non-toxic perovskites. Herein, the optoelectronic study of (MA)2NaBiX6 (MA= methylammonium; X=Cl,Br, I) hybrid double perovskites by ab initio simulation was investigated. (MA)2NaBiBr6 and (MA)2NaBiCl6 have indirect X-M bandgaps while (MA)2NaBiI6 have indirect X- bandgap of 2.98 eV, 3.64 eV and 2.32 eV respectively. The results also show that the iodide-based compound, (MA)2NaBiI6 exhibits superior optoelectronic properties compared to the bromide and chloride-based compounds, (MA)2NaBiBr6 and (MA)2NaBiCl6. These findings indicate that the (MA)2NaBiI6 hybrid double perovskite is a potential material for optoelectronic applications owing to its high absorption coefficient (on the order of 106cm-1), dielectric constant (≈ 3.34), and refractive index (2.50) in addition to its high formation energy, which shows its stability.
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