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Exciton Self-Trapping, Frozen Disorder, and Morphotropic Phase Boundaries in Halide Perovskites

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If you have a question about this talk, please contact Bo Peng.

Halide perovskites display a rich variety of structural and electronic phenomena that govern their optoelectronic performance. I will first discuss the complex excitonic landscape involving self-trapping in the halide double perovskite Cs2AgBiBr6, modeled using time-dependent density functional theory with non-empirical hybrid functionals. I will then turn to the low-temperature phase of FAPbI3, where large-scale molecular dynamics simulations with a machine-learned interatomic potential reveal kinetic trapping in a metastable structure and a slowing down of formamidinium cation dynamics. This observation is confirmed by comparison with inelastic neutron scattering and nuclear magnetic resonance measurements. Finally, I will discuss the presence of a morphotropic phase boundary in MA1 –xFAxPbI3, characterized by competing octahedral tilt patterns and enhanced electron-phonon coupling.

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