Design, synthesis and characterization of molecular systems for light harvesting and charge separation

• Grant number: 20/13466-1
• Support Opportunities: Research Grants - Young Investigators Grants
• Start date: October 01, 2021
• End date: September 30, 2026
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Principal Investigator: Thiago Branquinho de Queiroz
• Grantee: Thiago Branquinho de Queiroz
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil
• Associated researchers: Alvaro Takeo Omori ; Luana Sucupira Pedroza ; Rita de Cássia Cipriano Rangel
• Associated scholarship(s): 24/00515-5 - Organic photovoltaics: The future of clean energy generation in organic molecules, BP.JC; 24/00516-1 - Organic photovoltaics: The future of clean energy generation in organic molecules, BP.JC; 23/00271-6 - Preparation and characterization of a phenothiazine oligomers as low bandgap organic system, BP.IC; 22/05633-0 - Advanced organic materials for light assisted charge separation, BP.MS; 22/03461-8 - Time-dependent density functional theory approximations for charge separation processes, BP.DD

Abstract

Efficient light absorption and charge separation in molecular systems are crucial events in organic photovoltaic devices and photo-induced reactions, often performed by associations of electron Donor (D) and Acceptor (A) molecular units. We aim to build an interdisciplinary research team focused on the development and understanding of charge separating molecular systems using experimental and theoretical approaches. Based on Density Functional Theory (DFT) calculations and Time-Dependent (TD) DFT, we propose D-A molecular associations active as charge separation systems. We will also synthesize these molecular systems, prepare solid state heterojunctions (interpenetrating networks) and guest-host structures in mesoporous (organo) silicates. The structural properties of the materials will be characterized by, mainly, Nuclear Magnetic Resonance (NMR) spectroscopy and their electronic properties by (eletro)optical characterization methods. We aim to obtain designed D-A molecular systems that are chemically flexible (from the perspective of synthesis and structural manipulation) with high charge separation efficiency, as well as to understand the mechanisms that drive such charge separation. (AU)

Scientific publications

(6)

(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)

FLORES, ALI F. GARCIA; MUNEVAR, JULIAN; DE OLIVEIRA, MARCOS; RETTORI, CARLOS; URBANO, RICARDO R.; DE QUEIROZ, THIAGO B.. Relaxation Processes in Rare-Earth-Doped a-NaYF₄ Nanoparticles by Nuclear Magnetic Resonance Spectroscopy. Journal of Physical Chemistry C, v. 127, n. 37, p. 11-pg., 2023-09-11. (22/02974-1, 19/09673-4, 20/13466-1, 17/10581-1)

TOFANELLO, A.; FREITAS, A. L. M.; DE QUEIROZ, T. B.; BONADIO, A.; MARTINHO, H.; SOUZA, J. A.. agnetism in a 2D Hybrid Ruddlesden-Popper Perovskite through Charge Redistribution Driven by an Organic Functional Space. Journal of Physical Chemistry Letters, v. 13, n. 6, p. 1406-1415, FEB 17 2022. (18/15682-3, 18/14181-0, 20/09563-1, 17/02317-2, 20/13466-1)

MEIRA, ANDREIA JOICE O.; DE QUEIROZ, THIAGO B.; OMORI, ALVARO T.. One-Pot Synthesis of Benzopinacolone Derivatives from Acetophenones. Journal of the Brazilian Chemical Society, v. 36, n. 1, p. 5-pg., 2025-01-01. (21/13573-5, 20/13466-1)

DANTAS FILHO, REINALDO V.; DE QUEIROZ, THIAGO B.. Screened optimally tuned range separated hybrid functional for solvated low bandgap molecular systems. Journal of Chemical Physics, v. 161, n. 3, p. 10-pg., 2024-07-21. (22/03461-8, 20/13466-1, 24/02191-2)

DE ASSIS, RENAN GABRIEL; DE OLIVEIRA JUNIOR, MARCOS; ESCOTE, MARCIA TSUYAMA; PINHEIRO, CARLOS BASILIO; ACUNA, JOSE JAVIER SAEZ; FERREIRA, FABIO FURLAN; PEDROZA, LUANA SUCUPIRA; BROCHSZTAIN, SERGIO; DE QUEIROZ, THIAGO BRANQUINHO. Preparation and Characterization of a Disilylated Naphthalenediimide Molecular Crystal: Perspectives for Organosilica Mesoporous Materials. ACS APPLIED ENGINEERING MATERIALS, v. 2, n. 7, p. 11-pg., 2024-07-08. (23/01502-1, 21/07694-4, 13/07793-6, 17/10292-0, 23/08771-8, 22/02974-1, 20/13466-1)

SANTOS, BIANCA PEDROSO S.; BARBOSA, ANDREY S.; KODAMA, YASKO; DE QUEIROZ, THIAGO B.; SANTIAGO, ELISABETE I.. Tailoring highly stable anion exchange membranes with graft molecular structure ordering using reversible addition-fragmentation chain transfer polymerization for alkaline fuel cells. JOURNAL OF MEMBRANE SCIENCE, v. 687, p. 12-pg., 2023-09-16. (20/13466-1, 17/11937-4)