paper

Optoelectronic Study of (MA) $_{2}$ NaBiX $_{6}$ (MA= methylammonium; X=Cl,Br, I) Hybrid Double Perovskites by Ab initio Simulation

arXiv:2306.06417

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- $I^$ 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.

Optoelectronic Study of (MA)2​NaBiX6​ (MA= methylammonium; X=Cl,Br, I) Hybrid Double Perovskites by Ab initio Simulation

Abstract

Optoelectronic Study of (MA) $_{2}$ NaBiX $_{6}$ (MA= methylammonium; X=Cl,Br, I) Hybrid Double Perovskites by Ab initio Simulation