Halide substitution effects on the photovoltaic properties of Ca${}_3$PX${}_3$ (X = F, Cl, Br, I) perovskites: advancing solar cell efficiency

Abstract

Herein, the fundamental physical characteristics like structural, electronic, optical parameters of the Ca${}_3$PX${}_3$ (X = F, Cl, Br, I) materials have been investigated for their potential optoelectronic applications, particularly for solar cells and related devices. To the crystallographic investigations, Ca${}_3$PI${}_3$ has the most stable configuration among all investigated materials. From the band structure analyses of these materials indicate that all materials have a direct bandgap in the range of 2.0 eV to 3.788 eV, which makes them ideal for light absorption. For the photovoltaic applications, we have analysed first-principles spectroscopic screening limited maximum efficiency (SLME) which confirms that the Ca${}_3$PI${}_3$ material exhibits the highest solar cell efficiency 29.6% and Ca${}_3$PF${}_3$ and shows lower efficiency for solar cell suitability 0.6%. Thus, these results demonstrate the real potential and abilities of halide substitution to tune the materials for particular optoelectronic devices.

14 pages, 9 figures, 2 tables