Starts 9 Oct 2024 14:00
Ends 9 Oct 2024 15:00
Central European Time
CMSP Seminar (Atomistic Simulation Seminar Series): Modeling light emission from semiconducting polymers
Leonardo Building, Luigi Stasi Seminar Room (and via Zoom)
Damian Scherlis
(University of Buenos Aires INQUIMAE - CONICET)
Abstract:
We will present two approaches to describe the electron dynamics in molecules coupled to photon emission, derived respectively from semiclassical and from quantum electrodynamics (QED) treatments. Remarkably, one of the driving terms present in the QED equation of motion exactly matches the driving term of the semiclassical approximation. This coincidence highlights the missing piece in the semiclassical scheme, portraying two regimes: (i) weakly excited systems, where semiclassical dynamics dominate and emission power is controlled by the coherences; and (ii) strongly excited systems or eigenstates, where a full quantum treatment is mandatory to recover the power, controlled by the populations. We will show applications of these formalisms to model radiation in response to currents or laser pulses. In particular, we address the electroluminescence of organic polymers (OLEDs), and collective optical phenomena in molecules, as superradiance and subradiance.
Refs:
[1] Phys. Rev. Lett. 126, 087401 (2021)
[2] J. Phys. Chem. Lett. 13, 11601 (2022)
[3] J. Chem. Phys. 158, 144104 (2023)
[4] J. Chem. Phys. 160, 214102 (2024)
[5] Tarasi, Todorov, Bustamante, Gadea, Stella, Apostolova, Scherlis, submitted.