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Efficient Separation of Photogenerated Charges in a Ferroelectric Molecular Wire: Nonadiabatic Dynamics Study on 3,5‐Dicyano‐1,7‐dimethylopyrrolo[3,2‐f]indole Trimer
Author(s) -
Jankowska Joanna,
Sobolewski Andrzej L.
Publication year - 2019
Publication title -
chemphotochem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.13
H-Index - 18
ISSN - 2367-0932
DOI - 10.1002/cptc.201800222
Subject(s) - trimer , electron , polar , molecular dynamics , exciton , chemical physics , charge carrier , materials science , photoinduced charge separation , charge (physics) , monomer , molecular physics , optoelectronics , chemistry , computational chemistry , physics , condensed matter physics , photocatalysis , quantum mechanics , polymer , dimer , organic chemistry , composite material , catalysis , biochemistry , artificial photosynthesis
In this work we propose and verify computationally a novel idea of spontaneous separation of charges photo‐generated in a highly polar molecular “wire”. The nuclear and electronic structure of the investigated system, considering the evolution of charge carriers, are characterized at the semi‐empirical OM2/MRCI level of theory. Results point to the conclusion that 90 % of optically prepared excitons break into charge carriers (holes and electrons) localized on the opposite monomeric units of the trimer on a timescale of 30 fs. Our findings could be helpful in the design of photoactive and conducting components for molecular photovoltaic applications.