Electronic structure of organic materials for applications in the active layer of solar cells

• Grant number: 14/20410-1
• Support Opportunities: Regular Research Grants
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Francisco Carlos Lavarda
• Grantee: Francisco Carlos Lavarda
• Host Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil

Abstract

We intend to perform a theoretical study with organic materials for use in active layers of solar cells through methods of electronic structure calculation at ab-initio quality and semiempirical levels. The aim is to obtain polymeric electron donor 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. We also intend to investigate whether these materials tend to exhibit improved transport properties. The studies comprise (i) copolymers of similar monomers and (ii) optimization of the frontier electronic levels of known donor polymers subjected to chemical modifications. For these systems, we also intend to (iii) study the internal reorganization energy and the exciton binding energy (properties associated with the transport and generation of charge carriers) and (iv) appropriate methodologies for prediction of the bandgap, which is an international collaboration in progress. (AU)

Scientific publications

(16)

(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)

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; 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)

GALINDO, LEVY A.; GOZZI, GIOVANI; FUGIKAWA-SANTOS, LUCAS; FARIA, ROBERTO M.; LAVARDA, FRANCISCO C.; BATAGIN-NETO, AUGUSTO. Investigation of the polymer-salt interactions in polymeric light emitting electrochemical cells: Electronic structure calculations and experimental studies. ORGANIC ELECTRONICS, v. 79, APR 2020. (13/24461-7, 14/20410-1)

ROLDAO, JUAN CARLOS; BATAGIN-NETO, AUGUSTO; LAVARDA, FRANCISCO CARLOS; SATO, FERNANDO. Effects of Mechanical Stretching on the Properties of Conjugated Polymers: Case Study for MEH-PPV and P3HT Oligomers. JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, v. 56, n. 20, p. 1413-1426, OCT 15 2018. (14/20410-1)

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)