Optoelectronic Study of (MA)$_2$NaBiX$_6$ (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)$_2$NaBiX$_6$ (MA= methylammonium; X=Cl,Br, I) hybrid double perovskites by ab initio simulation was investigated. (MA)$_2$NaBiBr$_6$ and (MA)$_2$NaBiCl$_6$ have indirect X-M bandgaps while (MA)$_2$NaBiI$_6$ have indirect X-$\Gamma$ bandgap of 2.98 eV, 3.64 eV and 2.32 eV respectively. The results also show that the iodide-based compound, (MA)$_2$NaBiI$_6$ exhibits superior optoelectronic properties compared to the bromide and chloride-based compounds, (MA)$_2$NaBiBr$_6$ and (MA)$_2$NaBiCl$_6$. These findings indicate that the (MA)$_2$NaBiI$_6$ hybrid double perovskite is a potential material for optoelectronic applications owing to its high absorption coefficient (on the order of 106cm-1), dielectric constant ($\approx 3.34$), and refractive index (2.50) in addition to its high formation energy, which shows its stability.