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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Polypyrrole derivatives for optoelectronic applications: a DFT study on the influence of side groups

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Author(s):
Coleone, Alex Pifer [1] ; Lascane, Leonardo Gois [2] ; Batagin-Neto, Augusto [1, 2]
Total Authors: 3
Affiliation:
[1] Sao Paulo State Univ, UNESP, Fac Sci, POSMAT, Campus Bauru, Bauru, SP - Brazil
[2] Sao Paulo State Univ, UNESP, Campus Itapeva, Itapeva, SP - Brazil
Total Affiliations: 2
Document type: Journal article
Source: Physical Chemistry Chemical Physics; v. 21, n. 32, p. 17729-17739, AUG 28 2019.
Web of Science Citations: 1
Abstract

Conjugated organic polymers have been considered interesting materials for various technological applications, mainly due to their unique optoelectronic properties and the variety of methods employed in their synthesis. In this context, polypyrrole (PPy) derivatives have been widely employed. The great versatility of synthesis of this material allows the production of a number of derivatives with distinct properties, allowing their application in several areas. In this report, aiming to guide the design of compounds with specific features, electronic structure calculations were conducted to evaluate the influence of side groups in the structural, optical and electronic properties of PPy derivatives. The calculations were carried out for oligomeric systems in the framework of density functional theory. Preliminary benchmark studies were conducted by employing two distinct functionals for geometry optimization and evaluation of optoelectronic properties. Comparative studies of the bond length alternation, spatial and energetic distribution of the frontier orbitals, electronic gaps, exciton binding energies, optical absorption spectra and electronic density of states were conducted for each derivative and the influence of the side groups was discussed in terms of their electron donation/withdrawing properties. A set of simple rules (linear equations) was proposed for the prediction of optoelectronic properties of PPy derivatives. In particular, the results have shown that simple Hammett parameters of side groups are sufficient to enable the design of improved materials. (AU)

FAPESP's process: 16/11358-1 - Electronic structure calculations for the study of polyfuran-based chemical sensors
Grantee:Leonardo Gois Lascane
Support Opportunities: Scholarships in Brazil - Scientific Initiation