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- W2872992014 abstract "Hybrid lead halide perovskites containing a mixture of A-site cations such as the formamidinium (CH(NH2)2+, FA) and the smaller cesium (Cs+) cations have attracted considerable interest due to their improved stability and solar cell performance. However, the structural changes at the atomic scale and modifications to the optoelectronic properties of these mixed cation perovskites are not fully understood. Here, we investigate the FA1–xCsxPbI3 (x ≤ 0.25) system using a combination of static and dynamic ab initio computational methods. We find that the incorporation of Cs+ cations into the parent FAPbI3 structure induces a chemical pressure or lattice strain effect through Cs/FA ion size mismatch resulting in structural distortion and stronger FA-iodide (N–H···I) hydrogen bonding interactions. The dynamic tilting of PbI6 octahedra and the rotational motion of FA cations are also suppressed, which leads to symmetry-breaking of the lattice. Such symmetry-breaking distortions of the Pb/I lattice give rise to a Rashba-type effect, which spin-splits the frontier electronic bands making the band gap indirect. Our results suggest that the direct–indirect band gap transition may be a factor in the reduced charge-carrier recombination rate in these mixed cation perovskites." @default.
- W2872992014 created "2018-07-19" @default.
- W2872992014 creator A5010880306 @default.
- W2872992014 creator A5017072462 @default.
- W2872992014 creator A5023096949 @default.
- W2872992014 creator A5059506802 @default.
- W2872992014 date "2018-07-09" @default.
- W2872992014 modified "2023-10-14" @default.
- W2872992014 title "Mixed A-Cation Perovskites for Solar Cells: Atomic-Scale Insights Into Structural Distortion, Hydrogen Bonding, and Electronic Properties" @default.
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