Halide substitution effects on the photovoltaic properties of Ca₃PX₃ (X = F, Cl, Br, I) perovskites: advancing solar cell efficiency

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Herein, the fundamental physical characteristics like structural, electronic, optical parameters of the Ca₃PX₃ (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, Ca₃PI₃ 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 Ca₃PI₃ material exhibits the highest solar cell efficiency 29.6% and Ca₃PF₃ 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.