Effects of Mechanical Deformation on the Opto-Electronic Responses, Reactivity, and Performance of Conjugated Polymers: A DFT Study

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dc.contributor.authorCachaneski-Lopes, João P. [UNESP]
dc.contributor.authorBatagin-Neto, Augusto [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.date.accessioned2022-04-28T19:53:13Z
dc.date.available2022-04-28T19:53:13Z
dc.date.issued2022-04-01
dc.description.abstractThe development of polymers for optoelectronic applications is an important research area; however, a deeper understanding of the effects induced by mechanical deformations on their intrinsic properties is needed to expand their applicability and improve their durability. Despite the number of recent studies on the mechanochemistry of organic materials, the basic knowledge and applicability of such concepts in these materials are far from those for their inorganic coun-terparts. To bring light to this, here we employ molecular modeling techniques to evaluate the effects of mechanical deformations on the structural, optoelectronic, and reactivity properties of tradi-tional semiconducting polymers, such as polyaniline (PANI), polythiophene (PT), poly (p-phenylene vinylene) (PPV), and polypyrrole (PPy). For this purpose, density functional theory (DFT)-based calculations were conducted for the distinct systems at varied stretching levels in order to identify the influence of structural deformations on the electronic structure of the systems. In general, it is noticed that the elongation process leads to an increase in electronic gaps, hypsochromic effects in the optical absorption spectrum, and small changes in local reactivities. Such changes can influence the performance of polymer-based devices, allowing us to establish significant structure deformation response relationships.en
dc.description.affiliationPOSMAT School of Sciences São Paulo State University (UNESP), SP
dc.description.affiliationInstitute of Science and Engineering São Paulo State University (UNESP), SP
dc.description.affiliationUnespPOSMAT School of Sciences São Paulo State University (UNESP), SP
dc.description.affiliationUnespInstitute of Science and Engineering São Paulo State University (UNESP), SP
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipIdCNPq: 420449/2018-3
dc.description.sponsorshipIdCNPq: 448310/2014-7
dc.identifierhttp://dx.doi.org/10.3390/polym14071354
dc.identifier.citationPolymers, v. 14, n. 7, 2022.
dc.identifier.doi10.3390/polym14071354
dc.identifier.issn2073-4360
dc.identifier.scopus2-s2.0-85127925211
dc.identifier.urihttp://hdl.handle.net/11449/223802
dc.language.isoeng
dc.relation.ispartofPolymers
dc.sourceScopus
dc.subjectdensity functional theory
dc.subjectmechanical deformation
dc.subjectmolecular modeling
dc.subjectpolymers
dc.subjectstretching process
dc.titleEffects of Mechanical Deformation on the Opto-Electronic Responses, Reactivity, and Performance of Conjugated Polymers: A DFT Studyen
dc.typeArtigo

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