Synthesis, characterization, and density functional theory calculation studies of a novel Rb-based lead halide perovskite material

Abstract

Inorganic lead halide perovskites have appeared as favorable and novel materials for their effective use in photovoltaics. The synthesis route of such materials via the simple wet chemistry technique renders these inorganic halide perovskites the ideal property for light-harvesting materials. Despite these novel properties, the inherently unstable nature under increased heat and ambient moisture conditions is still a conjecture that needs to be addressed. This work shows the wet chemistry method as a synthesis route of the novel RbPbCl3 perovskite using four different solvents for photovoltaic applications. Interestingly, the synthesized perovskite was stable in only one solvent with a band gap of 2.6 eV, whereas the material degraded in the other three. The DFT calculations performed post-geometric optimization revealed well-defined electronic bandgap and optical properties, nearly imitating the experimental data of our synthesized perovskite. The copious properties such as electronic, optical, and formation energy revealed that the perovskite possesses huge charge screening ability, a low recombination rate of electron-hole pairs, board absorption spectrum, and high stability. Henceforth, establishes its suitability for photovoltaic devices. The close fit of the experimental results with our theoretical trend demonstrates the importance of developing a computational strategy to screen for new perovskite materials for photovoltaic cells.

Keywords

• Inorganic halide perovskites
• Wet chemistry method
• Density functional theory
• Halide perovskites
• Electronic band structure
• Density of states