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arXiv · 2606.22104

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

P. Dhariwal·D. Prakash·K. D. Verma·A. Kumari·P. K. Kamlesh·A. S. Verma
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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.

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P. Dhariwal, D. Prakash, K. D. Verma, A. Kumari, P. K. Kamlesh, A. S. Verma. 2026-06-20. Halide substitution effects on the photovoltaic properties of Ca$_3$PX$_3$ (X = F, Cl, Br, I) perovskites: advancing solar cell efficiency. https://doi.org/10.5488/cmp.29.23701

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