Table 1 Comparison of the dominant phonon scattering mechanisms across a range of perovskite compounds, from simple to complex structures
Compound | Main origin of scattering | Secondary origin of scattering | Theoretical support / evidence | Method | No. of atoms |
|---|---|---|---|---|---|
CsBBr₃ (B = Ca, Cd, Sn)31 | BBr6 | Cs rattling behavior | DFT + WTE | DFT + WTE | 5 |
Cs₂PbI₂Cl₂13 | PbI2Cl4 | Cs rattling behavior | Yes / participation ratio | DFT | 7 |
Cs₂SnI₆37 | SnI₆ | Cs rattling behavior | Yes / participation ratio | DFT + WTE | 9 |
Cs₂AgBiBr₆36 | AgBr₆, BiBr₆ | Cs rattling behavior | Yes / participation ratio + neglecting mode technique | DFT + WTE | 10 |
FAPbI₃ [this work] | PbI6 | None | Yes / participation ratio + neglecting mode technique | DFT + WTE | 12 |
MAPbI₃43 | MA⁺ | [PbI₃]⁻ | Yes | CMD + GK | 12 |
