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Simulation of electronic and optical properties of organic materials

Grant number: 12/03116-7
Support Opportunities:Scholarships in Brazil - Doctorate
Effective date (Start): June 01, 2012
Effective date (End): December 31, 2013
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal Investigator:Carlos Frederico de Oliveira Graeff
Grantee:Augusto Batagin Neto
Host Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil
Associated research grant:08/57872-1 - National Institute for Materials Science in Nanotechnology, AP.TEM


Organic compounds are materials of great interest in the manufacture of flexible electronic and low cost devices. In this sense, many experimental studies, with different techniques have been carried out aiming to evaluate their opto-electronic properties. However, due to the intrinsic structural disorder of these materials, studies of their properties are still major challenges. In this project we suggest a series of theoretical studies on three main subjects related to opto-electronic properties of organic materials developed in our laboratory: i) color change induced by gamma rays in polymer solutions for dosimetry applications ii) simulation of electron paramagnetic resonance spectra of organic compounds using Spin Hamiltonian parameters obtained from Ab-initio calculations and iii) modeling and simulation of charge transport processes in organic compounds. We believe that theoretical studies related to these topics are of great importance, since besides allowing a better understanding of basic aspects involved, it permits to assess characteristics for obtaining more efficient materials and devices or even suggest ways to reduce the number of experiments to be performed.

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Scientific publications (11)
(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)
BATAGIN-NETO, A.; ASSIS, A. P.; LIMA, J. F.; MAGON, C. J.; YAN, L.; SHAO, M.; HU, B.; GRAEFF, C. F. O.. Light-Induced Structural Change in Iridium Complexes Studied by Electron Spin Resonance. Journal of Physical Chemistry A, v. 118, n. 21, p. 3717-3725, . (12/03116-7)
LEITE, D. M. G.; BATAGIN-NETO, A.; NUNES-NETO, O.; GOMEZ, J. A.; GRAEFF, C. F. O.. Electrically detected magnetic resonance modeling and fitting: An equivalent circuit approach. Journal of Applied Physics, v. 115, n. 3, . (11/21830-6, 08/57872-1, 12/03116-7)
PAULIN, J. V.; BATAGIN-NETO, A.; NAYDENOV, B.; LIPS, K.; GRAEFF, C. F. O.. High-field/high-frequency EPR spectroscopy on synthetic melanin: on the origin of carbon-centered radicals. MATERIALS ADVANCES, . (13/07296-2, 12/03116-7, 15/23000-1)
PAULIN, JOAO V.; BATAGIN-NETO, AUGUSTO; GRAEFF, CARLOS F. O.. Identification of Common Resonant Lines in the EPR Spectra of Melanins. Journal of Physical Chemistry B, v. 123, n. 6, p. 1248-1255, . (12/03116-7, 15/23000-1, 13/07296-2)
GALINDO, L. A.; GOMES, O. P.; GRAEFF, C. F. O.; BATAGIN-NETO, A.. Optical and structural properties of cyanine dyes via electronic structure calculations. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1199, . (19/09431-0, 12/03116-7)
ALVES, GABRIEL G. B.; LAVARDA, FRANCISCO C.; GRAEFF, CARLOS F. O.; BATAGIN-NETO, AUGUSTO. Reactivity of eumelanin building blocks: A DFT study of monomers and dimers. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, v. 98, . (13/07296-2, 12/03116-7)
BATAGIN-NETO, AUGUSTO; BRONZE-UHLE, ERIKA SOARES; DE OLIVEIRA GRAEFF, CARLOS FREDERICO. Electronic structure calculations of ESR parameters of melanin units. Physical Chemistry Chemical Physics, v. 17, n. 11, p. 7264-7274, . (12/03116-7, 08/57872-1)
BATAGIN-NETO, A.; OLIVEIRA, E. F.; GRAEFF, C. F. O.; LAVARDA, F. C.. Modelling polymers with side chains: MEH-PPV and P3HT. MOLECULAR SIMULATION, v. 39, n. 4, p. 309-321, . (12/03116-7)
NUNES-NETO, OSWALDO; BATAGIN-NETO, AUGUSTO; LEITE, DOUGLAS M. G.; NUESCH, FRANK A.; GRAEFF, CARLOS F. O.. Magnetic field effects in Alq(3)-based OLEDs investigated by electrical impedance spectroscopy. ORGANIC ELECTRONICS, v. 50, p. 347-358, . (12/03116-7, 08/57872-1, 11/21830-6)
PAULIN, V, J.; BATAGIN-NETO, A.; MEREDITH, P.; GRAEFF, C. F. O.; MOSTERT, A. B.. Shedding Light on the Free Radical Nature of Sulfonated Melanins. Journal of Physical Chemistry B, v. 124, n. 46, p. 10365-10373, . (15/23000-1, 12/03116-7, 18/02411-1, 13/07296-2)
PAULIN, J. V.; COLEONE, A. P.; BATAGIN-NETO, A.; BURWELL, G.; MEREDITH, P.; GRAEFF, C. F. O.; MOSTERT, A. B.. Melanin thin-films: a perspective on optical and electrical properties. JOURNAL OF MATERIALS CHEMISTRY C, v. 9, n. 26, p. 8345-8358, . (12/03116-7, 13/07296-2, 15/23000-1, 18/02411-1)
Academic Publications
(References retrieved automatically from State of São Paulo Research Institutions)
BATAGIN NETO, Augusto. Simulação de propriedades espectroscópicas e estruturais de materiais orgânicos para a aplicação em dispositivos. 2013. Doctoral Thesis - Universidade Estadual Paulista (Unesp). Faculdade de Ciências. Bauru Bauru.

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