Theoretical Insights on Pb‐Free Rhombohedral CsGeI3 over Cubic CsMX3 (M‐: Pb, Sn, Ge, and X‐: Cl, Br, I) Perovskite‐Based Single‐Junction Solar Cell with Efficiency >30%
Abhijeet J. Kale,
Biswajit Pal,
Ambesh Dixit
Abstract:Herein, density functional theory‐based comparative studies on cubic CsMX3 (M‐: Pb, Sn, Ge; X‐: Cl, Br, I) and rhombohedral CsGeI3 perovskites are reported. The structural stability indicator analysis shows that Ge‐based perovskites may exhibit small rhombohedral distortion led by lone pair (4) electrons on off‐centering Ge atom. The role of lone pair on Ge atom in rhombohedral distortion is corroborated by bond length, electronegativity, and charge density distributions. Nearly agreeable bandgap () values are… Show more
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