PChem Seminar - Adriana Pietropaolo
Event details
| Date | 12.11.2026 |
| Hour | 17:00 › 18:00 |
| Speaker | Adriana Pietropaolo (Università di Catanzaro, Italy) |
| Location |
CH G1 495
|
| Category | Conferences - Seminars |
| Event Language | English |
Theory-Guided Design of Chiral Hybrid Perovskites
Chiral halide perovskites combine the outstanding optoelectronic properties of the inorganic
octahedra with the chirality of the organic cations, enabling control over light polarization and electron
spin1. This makes them promising platforms for spin-optoelectronics and quantum technologies2,3.
Designing them rationally, however, requires understanding how chirality is transferred from the
organic cations to the inorganic framework, and how this transfer governs their chiroptical and spin
properties4.
In this seminar I will present a simulation framework that combines ab initio molecular dynamics, freeenergy
methods and time-dependent density functional theory to predict circular dichroism (CD),
circularly polarized luminescence (CPL), absorption and emission dissymmetry factors (gabs, glum) in
chiral perovskites. Applied to (R/S-MBA)2PbI4 and its tin analogue, this approach shows that
enantiomeric excess acts as a continuous dial for chiroptical properties5. The response follows a
cooperative majority-rule mechanism, which we validated against experiments across the full
enantiomeric series. Electronic-structure analysis links the two characteristic CD bands to distinct
band-edge and organic–inorganic transitions.
I will also discuss how chemical strain and hydrostatic pressure can tune the intensity and sign of CPL
emission6, and how structural chirality, spin-orbit coupling and lattice distortions may shape spin
polarization. Together, these results outline predictive design rules for chiral perovskites with tailored
optical and spin functionalities.
References
1. Long, G.; Sabatini, R.; Saidaminov, M. I.; Lakhwani, G.; Rasmita, A.; Liu, X.; Sargent, E. H.; Gao,
W. Nat. Rev. Mater. 2020, 5, 423-439.
2. Crassous, J.; Fuchter, M.J.; Freedman, D. E.; Kotov N. A.; Moon, J.; Beard, M.C. Nat. Rev. Mat.,
2023, 8, 365-371.
3. Lu, H.; Xiao, C.; Song, R.; Li, T.; Maughan, A. E.; Levin, A.; Brunecky, R.; Berry, J. J.; Mitzi, D. B. ;
Blum, V.; Beard, M. C. J. Am. Chem. Soc., 2020, 142, 13030-13040.
4. Pietropaolo, A. ; Mattoni, A. ; Pica, G.; Fortino, M.; Schifino, G.; Grancini, G. Chem, 2022, 8,
1231-1253.
5. Fortino, M.; Mattoni, A.; Pietropaolo, A. J. Mater. Chem. C, 2023, 11, 9135-9143.
6. Fortino,M.; Mattoni, A.; Feldmann, S.; Pietropaolo, A. J. Phys. Chem. Lett. 2025, 16, 10234-
10239.
Chiral halide perovskites combine the outstanding optoelectronic properties of the inorganic
octahedra with the chirality of the organic cations, enabling control over light polarization and electron
spin1. This makes them promising platforms for spin-optoelectronics and quantum technologies2,3.
Designing them rationally, however, requires understanding how chirality is transferred from the
organic cations to the inorganic framework, and how this transfer governs their chiroptical and spin
properties4.
In this seminar I will present a simulation framework that combines ab initio molecular dynamics, freeenergy
methods and time-dependent density functional theory to predict circular dichroism (CD),
circularly polarized luminescence (CPL), absorption and emission dissymmetry factors (gabs, glum) in
chiral perovskites. Applied to (R/S-MBA)2PbI4 and its tin analogue, this approach shows that
enantiomeric excess acts as a continuous dial for chiroptical properties5. The response follows a
cooperative majority-rule mechanism, which we validated against experiments across the full
enantiomeric series. Electronic-structure analysis links the two characteristic CD bands to distinct
band-edge and organic–inorganic transitions.
I will also discuss how chemical strain and hydrostatic pressure can tune the intensity and sign of CPL
emission6, and how structural chirality, spin-orbit coupling and lattice distortions may shape spin
polarization. Together, these results outline predictive design rules for chiral perovskites with tailored
optical and spin functionalities.
References
1. Long, G.; Sabatini, R.; Saidaminov, M. I.; Lakhwani, G.; Rasmita, A.; Liu, X.; Sargent, E. H.; Gao,
W. Nat. Rev. Mater. 2020, 5, 423-439.
2. Crassous, J.; Fuchter, M.J.; Freedman, D. E.; Kotov N. A.; Moon, J.; Beard, M.C. Nat. Rev. Mat.,
2023, 8, 365-371.
3. Lu, H.; Xiao, C.; Song, R.; Li, T.; Maughan, A. E.; Levin, A.; Brunecky, R.; Berry, J. J.; Mitzi, D. B. ;
Blum, V.; Beard, M. C. J. Am. Chem. Soc., 2020, 142, 13030-13040.
4. Pietropaolo, A. ; Mattoni, A. ; Pica, G.; Fortino, M.; Schifino, G.; Grancini, G. Chem, 2022, 8,
1231-1253.
5. Fortino, M.; Mattoni, A.; Pietropaolo, A. J. Mater. Chem. C, 2023, 11, 9135-9143.
6. Fortino,M.; Mattoni, A.; Feldmann, S.; Pietropaolo, A. J. Phys. Chem. Lett. 2025, 16, 10234-
10239.
Practical information
- Informed public
- Free
Organizer
- Sascha Feldmann