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SUMMARY:PChem Seminar - Adriana Pietropaolo
DTSTART:20261112T170000
DTEND:20261112T180000
DTSTAMP:20261006T055112Z
UID:34b1901003c70e3c4eb0ac287fe795f2a77fdcc65ff3beb0192931ca
CATEGORIES:Conferences - Seminars
DESCRIPTION:Adriana Pietropaolo (Università di Catanzaro\, Italy)\nTheory
 -Guided Design of Chiral Hybrid Perovskites\n\nChiral halide perovskites c
 ombine the outstanding optoelectronic properties of the inorganic\noctahed
 ra with the chirality of the organic cations\, enabling control over light
  polarization and electron\nspin1. This makes them promising platforms for
  spin-optoelectronics and quantum technologies2\,3.\nDesigning them ration
 ally\, however\, requires understanding how chirality is transferred from 
 the\norganic cations to the inorganic framework\, and how this transfer go
 verns their chiroptical and spin\nproperties4.\nIn this seminar I will pre
 sent a simulation framework that combines ab initio molecular dynamics\, f
 reeenergy\nmethods and time-dependent density functional theory to predict
  circular dichroism (CD)\,\ncircularly polarized luminescence (CPL)\, abso
 rption and emission dissymmetry factors (gabs\, glum) in\nchiral perovskit
 es. Applied to (R/S-MBA)2PbI4 and its tin analogue\, this approach shows t
 hat\nenantiomeric excess acts as a continuous dial for chiroptical propert
 ies5. The response follows a\ncooperative majority-rule mechanism\, which 
 we validated against experiments across the full\nenantiomeric series. Ele
 ctronic-structure analysis links the two characteristic CD bands to distin
 ct\nband-edge and organic–inorganic transitions.\nI will also discuss ho
 w chemical strain and hydrostatic pressure can tune the intensity and sign
  of CPL\nemission6\, and how structural chirality\, spin-orbit coupling an
 d lattice distortions may shape spin\npolarization. Together\, these resul
 ts outline predictive design rules for chiral perovskites with tailored\no
 ptical and spin functionalities.\n\nReferences\n1. Long\, G.\; Sabatini\, 
 R.\; Saidaminov\, M. I.\; Lakhwani\, G.\; Rasmita\, A.\; Liu\, X.\; Sargen
 t\, E. H.\; Gao\,\nW. Nat. Rev. Mater. 2020\, 5\, 423-439.\n2. Crassous\, 
 J.\; Fuchter\, M.J.\; Freedman\, D. E.\; Kotov N. A.\; Moon\, J.\; Beard\,
  M.C. Nat. Rev. Mat.\,\n2023\, 8\, 365-371.\n3. Lu\, H.\; Xiao\, C.\; Song
 \, R.\; Li\, T.\; Maughan\, A. E.\; Levin\, A.\; Brunecky\, R.\; Berry\, J
 . J.\; Mitzi\, D. B. \;\nBlum\, V.\; Beard\, M. C. J. Am. Chem. Soc.\, 202
 0\, 142\, 13030-13040.\n4. Pietropaolo\, A. \; Mattoni\, A. \; Pica\, G.\;
  Fortino\, M.\; Schifino\, G.\; Grancini\, G. Chem\, 2022\, 8\,\n1231-1253
 .\n5. Fortino\, M.\; Mattoni\, A.\; Pietropaolo\, A. J. Mater. Chem. C\, 2
 023\, 11\, 9135-9143.\n6. Fortino\,M.\; Mattoni\, A.\; Feldmann\, S.\; Pie
 tropaolo\, A. J. Phys. Chem. Lett. 2025\, 16\, 10234-\n10239.
LOCATION:CH G1 495
STATUS:CONFIRMED
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