Halide substitution effects on the photovoltaic properties of Ca3PX3 (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

doi:10.5488/cmp.29.23701

Authors

P. Dhariwal Materials Science Research Laboratory, Department of Physics, Shri Varshney College, Raja Mahendra Pratap Singh University, Aligarh, 202001 Uttar Pradesh, India https://orcid.org/0009-0005-3665-4342
D. Prakash School of Computer Science and Engineering, Faculty of Engineering, Shri Mata Vaishno Devi University, Kakryal, Katra, 182320 J&K, India https://orcid.org/0000-0003-3729-683X
K. D. Verma Materials Science Research Laboratory, Department of Physics, Shri Varshney College, Raja Mahendra Pratap Singh University, Aligarh, 202001 Uttar Pradesh, India https://orcid.org/0000-0002-5492-2997
A. Kumari Materials Science Research Laboratory, Department of Physics, Shri Varshney College, Raja Mahendra Pratap Singh University, Aligarh, 202001 Uttar Pradesh, India https://orcid.org/0009-0003-0062-1093
P. K. Kamlesh Department of Physics, Poornima University, Jaipur, 303905 Rajasthan, India https://orcid.org/0000-0001-7361-3519
A. S. Verma Department of Allied Sciences, Graphic Era Deemed to be University, Dehradun, 248002 Uttarakhand, India; University Centre for Research & Development, Department of Physics, Chandigarh University, 140413 Mohali, Punjab, India https://orcid.org/0000-0001-8223-7658

DOI:

https://doi.org/10.5488/cmp.29.23701

Keywords:

substitution effects, optoelectronic applications, SLME, refractive index, dielectric properties

Abstract

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.

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