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Two-dimensional (2D) perovskites show higher stability in comparison to theirthree-dimensional (3D) counterparts. Therefore, 2D perovskites have invokedremarkable attention in basic understanding of their physical properties andoptoelectronic applications. Here we present a low-dimensional naturallyself-assembled inorganic-organic (IO) hybrid systems based on primary cyclicammonium-based (C$_{\textrm{n}}$H$_{2\textrm{n}-1}$NH$_{3}$) semiconductorseries [viz. ((C$_{\textrm{n}}$H$_{2\textrm{n}-1}$ NH$_3$)$_2$PbI$_4$; n=3-6)].However, the wide bandgap nature and presence of toxicity due to lead (Pb)prohibit their applications. Therefore, in the present work, we study the roleof Ge/Sn substitution and Pb-vacancy (Pb-$\boxtimes$) to reduce concentrationof Pb and to enhance solar cell efficiency by the formation of mixed perovskitestructures. We have discussed the effect of spin-orbit coupling (SOC) usingstate-of-the-art hybrid density functional theory (DFT). We find the mixedconformers with Pb-$\boxtimes$ do not possess structural stability. Moreover,they have indirect bandgap, which is not good for solar cell applications. Onlythose conformers, which have favourable thermodynamics and structuralstability, are considered for further study of optical properties. Our resultsinfer that Sn substitution is more favorable than that of Ge in replacing Pband enhancing the efficiency. Exciton binding energies calculated usingWannier-Mott approach for pristine and substituted conformers are larger thanlead halide perovskites, while the electron-phonon coupling is smaller in theformer. From computed spectroscopic limited maximum efficiency (SLME), these 2Dperovskites show enough promise as alternatives to conventional lead halideperovskites.

Sn/Ge substitution in  ((C$_\textrm{n}$H$_{2\textrm{n}-1}$NH$_3$)$_2$PbI$_4$; n=3): An emerging 2D  layered hybrid perovskites with enhanced optoelectronic properties$^\dag$