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

Physical Chemistry Chemical Physics : PCCP
Alex Pifer ColeoneAugusto Batagin-Neto

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...Continue Reading

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Citations

Jan 8, 2021·Journal of Molecular Modeling·Bruno Hori BarbozaAugusto Batagin-Neto

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Software Mentioned

MultiWFN
Gabedit
MOPAC2016
Gaussian
Molden

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