Quantum simulations of thermally activated delayed fluorescence in an all-organic emitter

Autor:	Tommaso Francese, Arpan Kundu, Francois Gygi, Giulia Galli
Rok vydání:	2022
Předmět:	General Physics and Astronomy Physical and Theoretical Chemistry
Zdroj:	Physical Chemistry Chemical Physics. 24:10101-10113
ISSN:	1463-9084 1463-9076
DOI:	10.1039/d2cp01147f
Popis:	We investigate the prototypical NAI-DMAC thermally activated delayed fluorescence (TADF) emitter in the gas phase- and high-packing fraction limits at finite temperature, by combining first principles molecular dynamics with a quantum thermostat to account for nuclear quantum effects (NQE). We find a weak dependence of the singlet-triplet energy gap (Δ
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a09989250777d543ecf64beddbc021d9 https://doi.org/10.1039/d2cp01147f Zobrazit plný text záznamu