https://doi.org/10.1140/epjp/s13360-025-06949-y
Regular Article
High-efficiency 
perovskite solar cells: a theoretical investigation
1
LPHE, Modeling & Simulations, Faculty of Science, Mohammed V University in Rabat, 1014 RP, Rabat, Morocco
2
CPM, Centre of Physics and Mathematics, Faculty of Science, Mohammed V University in Rabat, 1014 RP, Rabat, Morocco
3
College of Physical and Chemical Sciences, Hassan II Academy of Sciences and Technology, Km 4, Avenue Mohammed VI, Rabat, Morocco
a
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Received:
17
August
2025
Accepted:
10
October
2025
Published online:
20
October
2025
Abstract
Perovskite materials have emerged as promising candidates for renewable energy technologies due to their exceptional optoelectronic properties. This study addresses the critical challenge of improving both stability and efficiency by proposing a novel solar cell structure based on 
. We investigate the structural, electronic, and optical properties of the orthorhombic perovskite 
using density functional theory (DFT). exhibits a direct bandgap of 1.48 eV, making it well suited as the central absorber layer in the proposed configuration. Electronic structure analysis reveals strong hybridization between Pt and O orbitals, which plays a significant role in charge transport and band dispersion. Optical calculations demonstrate strong absorption in the UV–visible range, and Hubbard corrections (GGA+U) further enhance the accuracy of the results. Complementary SCAPS-1D simulations predict an impressive power conversion efficiency of 29.68 
for a -based single-junction cell with a 1-
-thick absorber and an acceptor density of 
. These findings highlight the potential of as a high-performance active layer in next-generation single-junction photovoltaic solar cells.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
