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- Conflict of Interest
- In relation to this article, we declare that there is no conflict of interest.
- Publication history
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Received July 13, 2024
Accepted October 19, 2024
Available online February 25, 2025
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This is an Open-Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/bync/3.0) which permits
unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.
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Structural, Electrical, and Optical Responses in Hybrid Perovskite Semiconductors: The Infl uence of Symmetry in Central Molecule Interactions
https://doi.org/10.1007/s11814-024-00315-x
Abstract
Hybrid organic–inorganic lead halide perovskites (HOIPs) have recently attracted ever-increasing attention due to their usefulness
in optoelectronic devices such as highly effi cient solar cells. In this work, a fi rst-principles theoretical study is performed
to investigate the eff ect of the replacement of inorganic cesium cations by organic methylammonium and formamidinium
cations on the structural, electrical, and optical properties of HOIPs. We showed that these replacements profoundly aff ect
the cation–cation (Cs + , MA + , FA + –Pb 2+ ) and cation–anion (Cs + , MA + , FA + –I − , Br − , Cl − ) interactions in the structure of
HOIPs. It was found that the symmetry/asymmetry of the distribution of central cation interactions infl uences the band
structure (considering spin–orbit coupling), electron density, dielectric function, and optical absorption spectrum. Finally,
it can be said that due to specifi c disorders in the distribution of interactions and subsequently the creation of specifi c energy
levels, HOIPs have higher power conversion effi ciency (PCE) in solar cells than pure inorganic perovskites.
