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SUMMARY:Exciton Self-Trapping\, Frozen Disorder\, and Morphotropic Phase B
 oundaries in Halide Perovskites - Prof. Julia Wiktor (Chalmers)
DTSTART:20260226T140000Z
DTEND:20260226T153000Z
UID:TALK236314@talks.cam.ac.uk
CONTACT:Bo Peng
DESCRIPTION:Halide perovskites display a rich variety of structural and el
 ectronic phenomena that govern their optoelectronic performance. I will fi
 rst discuss the complex excitonic landscape involving self-trapping in the
  halide double perovskite Cs2AgBiBr6\, modeled using time-dependent densit
 y functional theory with non-empirical hybrid functionals. I will then tur
 n to the low-temperature phase of FAPbI3\, where large-scale molecular dyn
 amics simulations with a machine-learned interatomic potential reveal kine
 tic trapping in a metastable structure and a slowing down of formamidinium
  cation dynamics. This observation is confirmed by comparison with inelast
 ic neutron scattering and nuclear magnetic resonance measurements. Finally
 \, I will discuss the presence of a morphotropic phase boundary in MA1–x
 FAxPbI3\, characterized by competing octahedral tilt patterns and enhanced
  electron-phonon coupling. \n
LOCATION:Seminar Room 3\, RDC
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