Photophysical properties of conjugated molecular systems of interest in optoelectronic applications
Keywords:
ab initio molecular dynamics, non-adiabatic molecular dynamics, organic conjugated materials, exciton localization, optoelectronic propertiesAbstract
Introduction: They were investigated the optical properties, energy transport and exciton localization mechanisms in conjugated polymers, as well as the adsorption and diffusion of atoms and light molecules in these nanostructures.
Objectives: To characterize the gradual changes in the absorption and emission properties of cycloparaphenylenes and carbon nano cages as the mechanical stresses within the nano-ring and the quantum confinement of electrons relax due to increased curvature. To evaluate the changes in structural, dynamic and optical properties caused by the substitution of the fundamental unit that constitutes the nano ring by replacing phenylene units with naphthalene units.
Methods: They were carried out ab initio simulations of the photoinduced dynamics in conjugated molecules (e.g. carbon nano cages and nano rings) using the technique known as molecular dynamics with quantum transitions. The electronic structure is represented by the collective electron oscillator model. The resulting equations of motion were numerically integrated using algorithms implemented in the Non-adiabatic Excited-state Molecular Dynamics software.
Results: The results of the simulations reproduce the experimentally observed trends for the optical properties of the studied systems. Additionally, they provided insight into the relationship between the size, geometry and chemical composition of these systems and the mechanisms of energy redistribution and exciton localization, thus providing a microscopic interpretation of the observed optoelectronic properties.
Conclusions: The methodological developments undertaken made it possible to study photoinduced dynamics in conjugated molecular systems which, due to their high computational cost, were difficult to address using other computational tools available nowadays, thus contributing to reduce the gap between the size of the molecules that can be simulated atomistically and the experimentally relevant molecules.Downloads
Published
How to Cite
Issue
Section
License
The journal Anales de la Academia de Ciencias de Cuba protects copyright, and operates with a Creative Commons License 4.0 (Creative Commons Attribution-NonCommercial License 4.0). By publishing in it, authors allow themselves to copy, reproduce, distribute, publicly communicate their work and generate derivative works, as long as the original author is cited and acknowledged. They do not allow, however, the use of the original work for commercial or lucrative purposes.
The authors authorize the publication of their writings, retaining the authorship rights, and assigning and transferring to the magazine all the rights protected by the intellectual property laws that govern in Cuba, which imply editing to disseminate the work.
Authors may establish additional agreements for the non-exclusive distribution of the version of the work published in the journal (for example, placing it in an institutional repository or publishing it in a book), with recognition of having been first published in this journal.
To learn more, see https://creativecommons.org
