DFT study of polythiophene energy band gap and substitution effects

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dc.contributor.authorBouzzine, Si. Mohamed
dc.contributor.authorSalgado-Morán, Guillermo
dc.contributor.authorHamidi, Mohamed
dc.contributor.authorBouachrine, Mohammed
dc.contributor.authorPacheco, Alison Geraldo
dc.contributor.authorGlossman-Mitnik, Daniel
dc.date.accessioned2023-08-29T19:46:26Z
dc.date.available2023-08-29T19:46:26Z
dc.date.issued2015
dc.descriptionIndexación: Scopuses
dc.description.abstractPolythiophene (PTh) and its derivatives are polymer-based materials with a π-conjugation framework. PTh is a useful photoelectric material and can be used in organic semiconductor devices, such as PLED, OLED, and solar cells. Their properties are based on molecular structure; the derivatives contain different substitutes in the 3 and 5 positions, such as electron-donating or electron-withdrawing groups. All molecular geometries were optimized at B3LYP/6-31G(d,p) level of theory. The energy gap (Egap) between the HOMO and LUMO levels is related to the π-conjugation in the PTh polymer backbone. In this study, the DFT calculations were performed for the nonsubstituted and 3,5-substituted variants to investigate the stability geometries and electrical properties. The theoretical calculations show that the substituted forms are stable, have low Egap, and are in good agreement with the experimental observations. © 2015 Si. Mohamed Bouzzine et al.es
dc.description.urihttps://www.hindawi.com/journals/jchem/2015/296386/
dc.identifier.citationJournal of Chemistry Volume 20152015 Article number 296386es
dc.identifier.doi10.1155/2015/296386
dc.identifier.issn2090-9063
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/52903
dc.language.isoenes
dc.publisherHindawi Publishing Corporationes
dc.rights.licenseAtribución 4.0 Internacional (CC BY 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/deed.es
dc.titleDFT study of polythiophene energy band gap and substitution effectses
dc.typeArtículoes
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