Simulation of electronic and optical properties of organic materials

• Grant number: 12/03116-7
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: June 01, 2012
• End date: 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

Abstract

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.

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)

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, NOV 19 2020. (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, JUL 14 2021. (12/03116-7, 13/07296-2, 15/23000-1, 18/02411-1)

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, APR 1 2013. (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, NOV 2017. (12/03116-7, 08/57872-1, 11/21830-6)

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, 2015. (12/03116-7, 08/57872-1)

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, MAY 2021. (19/09431-0, 12/03116-7)

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, FEB 14 2019. (12/03116-7, 15/23000-1, 13/07296-2)

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, MAY 29 2014. (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, JAN 21 2014. (11/21830-6, 08/57872-1, 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, JUL 2020. (13/07296-2, 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, JUL 2021. (13/07296-2, 12/03116-7, 15/23000-1)

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.