ELECTRONIC STRUCTURE OF ORGANIC MATERIALS FOR APPLICATIONS IN SOLAR CELLS' ACTIVE LAYERS

• Grant number: 12/21983-0
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: September 01, 2013
• End date: November 30, 2016
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Francisco Carlos Lavarda
• Grantee: Eliezer Fernando de Oliveira
• Host 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

(18)

(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)

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, 2014-08-05. (12/21983-0)

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. (12/21983-0)

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. (12/21983-0, 16/18499-0, 14/20410-1)

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. (12/21983-0, 14/20410-1)

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. (12/21983-0, 14/20410-1)

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. (12/21983-0, 14/20410-1)

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. (12/21983-0, 14/20410-1)

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. (15/08541-6, 16/01599-1, 12/21983-0, 14/20410-1)

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. (12/21983-0)

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. (12/21983-0, 14/20410-1)

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. 6-pg., 2014-11-01. (12/21983-0)

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. (16/01288-6, 12/21983-0, 14/20410-1)

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; et al. 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. (13/08697-0, 14/20410-1, 16/01599-1, 12/21983-0, 12/23821-7)

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. (12/21147-7, 14/20410-1, 11/22664-2, 12/21983-0, 13/25625-3)

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. (13/08697-0, 15/00615-0, 14/20410-1, 16/01599-1, 12/21983-0, 12/24199-8)

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. (12/21983-0, 14/20410-1)

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. (12/21983-0, 14/20410-1)

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. (13/08697-0, 15/00615-0, 14/20410-1, 16/01599-1, 16/18499-0, 12/21983-0, 12/24199-8)

Academic Publications

(References retrieved automatically from State of São Paulo Research Institutions)

OLIVEIRA, Eliezer Fernando de. Electronic structure of organic materials for applications in active layers of solar cells. 2016. Doctoral Thesis - Universidade Estadual Paulista (Unesp). Faculdade de Ciências. Bauru Bauru.