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Organic light emitting devices, energy converters via singlet fission and 0D/0D hybrid materials for hydrogen production: computational chemistry approach


The present research project has as its general objective the use of Computational Quantum Chemistry methods for the characterization of the electronic structure of electronic states and the polyradical character of polycyclic aromatic hydrocarbon structures (PAH's) aiming at their applications in organic semiconductors, such as devices light-emitting organics and for the singlet fission energy conversion mechanism. As specific objectives, in this research topic, we divided the projects into the following topics: a) study of the stability and reactivity of phenalene and olymicene isomers; b) effects of substituents on the structure and aromaticity of benzene derivatives; c) revisiting the structure of the lowest electronic states of pyrene with a vacancy of one carbon atom (pyrene-1C); d) study of electronic states, radical character and intermolecular interaction of polyacenes with carbon atoms substituted by boron and/or nitrogen atoms. Also, as a second topic, our main objective is to develop a zero-dimensional hybrid material, that is, a nanometric Van der Waals heterostructure, with potential application in water splitting to produce green hydrogen. (AU)

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
DE ARRUDA, MILENA NAKAGAWA; PALLEY, BIANCA FORTES; DE SOUZA, GUSTAVO FREITAS; LOPEZ, LIGIA; PONTES, MARCELO ANDRE PETRY; FERNANDES, WILLIANS PRINCIPE; GANDARA, MERIENE; MACHADO, FRANCISCO BOLIVAR CORRETO; FERRAO, LUIZ FERNANDO DE ARAUJO; GONCALVES, EMERSON SARMENTO. Physicochemical characterization of a low-oxygen composite based on chitosan and electrochemically exfoliated graphene. Materials Chemistry and Physics, v. 306, p. 10-pg., . (22/16385-8, 17/17661-0, 22/02737-0, 22/02347-7)
NIEMAN, REED; OLIVEIRA, VYTOR P.; JAYEE, BHUMIKA; AQUINO, ADELIA. J. A.; MACHADO, FRANCISCO B. C.; LISCHKA, HANS. High-Level Multireference Investigations on the Electronic States in Single-Vacancy (SV) Graphene Defects Using a Pyrene-SV Model. Journal of Physical Chemistry A, v. 127, n. 40, p. 10-pg., . (18/13673-7, 22/16385-8)

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