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Electronic structure of organic materials for applications in solar cells' active layers

Grant number: 12/21983-0
Support type:Scholarships in Brazil - Doctorate
Effective date (Start): September 01, 2013
Effective date (End): November 30, 2016
Field of knowledge:Physical Sciences and Mathematics - Physics
Principal Investigator:Francisco Carlos Lavarda
Grantee:Eliezer Fernando de Oliveira
Home Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil
Associated scholarship(s):16/01288-6 - Modeling pump-probe spectra of conjugated organic materials for optoelectronic applications, BE.EP.DR

Abstract

Through methods of electronic structure at ab-initio and semiempirical levels, we intend to perform a theoretical study with organic materials for application in solar cell's active layers. It is intended to examine (a) new block type copolymers of low band gap, (b) copolymers with similar comonomers, (c) new homopolymers derived from polythiophene, and (d) appropriate methodologies for prediction of the electronic and optical properties of low gap polymers, which is an international collaboration in progress. The expected results are new organic materials with apropriate values for the highest occupied electronic state as well the energy difference between this level and the lowest unoccupied electronic state, which are closely related to the final degree of efficiency and stability that the device can achieve.

Scientific publications (17)
(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)
DOS SANTOS, GIOVANNY CARVALHO; OLIVEIRA, ELIEZER FERNANDO; LAVARDA, FRANCISCO CARLOS; DA SILVA-FILHO, LUIZ CARLOS. Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation. Journal of Molecular Modeling, v. 25, n. 3 MAR 2019. Web of Science Citations: 1.
ALVES, GABRIEL G. B.; OLIVEIRA, ELIEZER F.; BATAGIN-NETO, AUGUSTO; LAVARDA, FRANCISCO C. Molecular modeling of low bandgap diblock co-oligomers with pi-bridges for applications in photovoltaics. COMPUTATIONAL MATERIALS SCIENCE, v. 152, p. 12-19, SEP 2018. Web of Science Citations: 1.
ROLDAO, JUAN CARLOS; OLIVEIRA, ELIEZER FERNANDO; SATO, FERNANDO; LAVARDA, FRANCISCO CARLOS. Theoretical evaluation of chemical substitutions along the main chain of poly(3-hexylthienylene-vinylene) for solar cell applications. Polymer International, v. 67, n. 2, p. 197-203, FEB 2018. Web of Science Citations: 1.
DOS SANTOS, GIOVANNY CARVALHO; SERVILHA, ROBERTA OLIVEIRA; DE OLIVEIRA, ELIZER FERNANDO; LAVARDA, FRANCISCO CARLOS; XIMENES, VALDECIR FARIAS; DA SILVA-FILHO, LUIZ CARLOS. Theoretical-Experimental Photophysical Investigations of the Solvent Effect on the Properties of Green- and Blue-Light-Emitting Quinoline Derivatives. Journal of Fluorescence, v. 27, n. 5, p. 1709-1720, SEP 2017. Web of Science Citations: 6.
OLIVEIRA, ELIEZER FERNANDO; SILVA, LUCAS CASTORINO; LAVARDA, FRANCISCO CARLOS. Modifying electronic properties of ICBA through chemical substitutions for solar cell applications. STRUCTURAL CHEMISTRY, v. 28, n. 4, p. 1133-1140, AUG 2017. Web of Science Citations: 2.
OLIVEIRA, ELIEZER FERNANDO; SHI, JUNQING; LAVARDA, FRANCISCO CARLOS; LUER, LARRY; MILIAN-MEDINA, BEGONA; GIERSCHNER, JOHANNES. Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis. Journal of Chemical Physics, v. 147, n. 3 JUL 21 2017. Web of Science Citations: 4.
MARTINS, JEFFERSON S.; BARTOLOMEU, ALOISIO A.; DOS SANTOS, WILLIAN HENRIQUE; DA SILVA FILHO, LUIZ CARLOS; DE OLIVEIRA, ELIEZER FERNANDO; LAVARDA, FRANCISCO CARLOS; CUIN, ALEXANDRE; LEGNANI, CRISTIANO; MACIEL, INDHIRA O.; FRAGNEAUD, BENJAMIN; QUIRINO, WELBER G. New Class of Organic Hole-Transporting Materials Based on Xanthene Derivatives for Organic Electronic Applications. Journal of Physical Chemistry C, v. 121, n. 24, p. 12999-13007, JUN 22 2017. Web of Science Citations: 5.
DOS SANTOS, WILLIAN HENRIQUE; DE OLIVEIRA, ELIEZER FERNANDO; LAVARDA, FRANCISCO CARLOS; LEONARCZYK, IVES ANTONIO; BARBOSA FERREIRA, MARCO ANTONIO; DA SILVA-FILHO, LUIZ CARLOS. One-Step Synthesis of Methoxylated Phloroglucinol Derivatives Promoted by Niobium Pentachloride: An Experimental and Theoretical Approach. SYNTHESIS-STUTTGART, v. 49, n. 11, p. 2402-2410, JUN 2017. Web of Science Citations: 6.
OLIVEIRA, ELIEZER FERNANDO; LAVARDA, FRANCISCO CARLOS. Design of diblock co-oligomers as low bandgap small molecules for organic solar cells. MOLECULAR SIMULATION, v. 43, n. 18, p. 1496-1501, 2017. Web of Science Citations: 2.
OLIVEIRA, ELIEZER FERNANDO; LAVARDA, FRANCISCO CARLOS. Reorganization energy for hole and electron transfer of poly(3-hexylthiophene) derivatives. Polymer, v. 99, p. 105-111, SEP 2 2016. Web of Science Citations: 11.
ROLDAO, JUAN CARLOS; OLIVEIRA, ELIEZER FERNANDO; LAVARDA, FRANCISCO CARLOS. Electronic structure of polythieno[3,4-b]-thiophene-co-benzodithiophene (PTB7) derivatives for organic solar cell applications. ORGANIC ELECTRONICS, v. 33, p. 246-252, JUN 2016. Web of Science Citations: 14.
OLIVEIRA, ELIEZER FERNANDO; LAVARDA, FRANCISCO CARLOS. Copolymers with similar comonomers: Tuning frontier orbital energies for application in organic solar cells. POLYMER ENGINEERING AND SCIENCE, v. 56, n. 4, p. 479-487, APR 2016. Web of Science Citations: 9.
OLIVEIRA, ELIEZER FERNANDO; ROLDAO, JUAN CARLOS; MILIAN-MEDINA, BEGONA; LAVARDA, FRANCISCO CARLOS; GIERSCHNER, JOHANNES. Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series. Chemical Physics Letters, v. 645, p. 169-173, FEB 2016. Web of Science Citations: 17.
LAVARDA, FRANCISCO CARLOS; SCHIABER, ZIANI DE SOUZA; DIAS AGUIAR, LEONARDO DE CONTI; OLIVEIRA, ELIEZER FERNANDO; GONCALVES LEITE, DOUGLAS MARCEL; CAMILO, JR., ALEXANDRE; DIAS DA SILVA, JOSE HUMBERTO. Electronic structure of a hydrogenated gallium nitride nanoparticle. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, v. 252, n. 10, p. 2317-2322, OCT 2015. Web of Science Citations: 1.
OLIVEIRA, ELIEZER FERNANDO; LAVARDA, FRANCISCO CARLOS. Molecular design of new P3HT derivatives: Adjusting electronic energy levels for blends with PCBM. Materials Chemistry and Physics, v. 148, n. 3, p. 923-932, DEC 15 2014. Web of Science Citations: 19.
OLIVEIRA, ELIEZER FERNANDO; LAVARDA, FRANCISCO CARLOS. Effect of the Length of Alkyl Side Chains in the Electronic Structure of Conjugated Polymers. MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS, v. 17, n. 6, p. 1369-1374, NOV-DEC 2014. Web of Science Citations: 17.
ELIEZER FERNANDO OLIVEIRA; FRANCISCO CARLOS LAVARDA. Effect of the length of alkyl side chains in the electronic structure of conjugated polymers. MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS, v. 17, n. 6, p. 1369-1374, Dez. 2014.
Academic Publications
(References retrieved automatically from State of São Paulo Research Institutions)
OLIVEIRA, Eliezer Fernando de. Estrutura eletrônica de materiais orgânicos para aplicações em camadas ativas de células solares. 2016. 144 f. Doctoral Thesis - Universidade Estadual Paulista (Unesp) Faculdade de Ciências.

Please report errors in scientific publications list by writing to: cdi@fapesp.br.