Effect of Thermodynamics and Curvature on the Crystallinity of P3HT Thin Films on ZnO: Insights from Atomistic Simulations (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Effect of Thermodynamics and Curvature on the Crystallinity of P3HT Thin Films on ZnO: Insights from Atomistic Simulations (Articolo in rivista) (literal)

Anno

• 2014-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1021/jp4109305 (literal)

Alternative label

• Saba, Maria Ilenia; Mattoni, Alessandro (2014)
  Effect of Thermodynamics and Curvature on the Crystallinity of P3HT Thin Films on ZnO: Insights from Atomistic Simulations
  in Journal of physical chemistry. C
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Saba, Maria Ilenia; Mattoni, Alessandro (literal)

Pagina inizio

• 4687 (literal)

Pagina fine

• 4694 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 118 (literal)

Rivista

• Journal of physical chemistry. C (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 8 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 9 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Ist Offcina Mat CNR IOM Cagliari (literal)

Titolo

• Effect of Thermodynamics and Curvature on the Crystallinity of P3HT Thin Films on ZnO: Insights from Atomistic Simulations (literal)

Abstract

• In this work, by means of model potential molecular dynamics simulations, we correlate the polymer crystalline order to the substrate morphology by focusing on the case of thin P3HT films deposited on planar and nanostructured ZnO surfaces under room temperature conditions. We show that the polymer/ZnO adhesion is driven by the electrostatic interactions between backbones and substrates. On planar ZnO substrates, though some disorder is present, the polymer films can be crystalline with predominance of the face-on molecular orientation. In addition, by studying models of curved substrates, consisting of ZnO nanorods, we show that the local curvature induces the bending of the polymer backbones and consequent disorder in the molecular film with the possible formation of amorphous layers. The analysis of the structure factor reveals a monotonic correlation between the local curvature and the diffraction peak associated with the backbone. (literal)

Prodotto di

• MD.P06.014.001 Teoria e modeling computazionale di materiali e processi per le nanoscienze (MD.P06.014.002) (Modulo)

Autore CNR

• ALESSANDRO MATTONI (Unità di personale interno)
• Maria Ilenia Saba (Unità di personale esterno)

Incoming links:

Autore CNR di

• ALESSANDRO MATTONI (Unità di personale interno)
• Maria Ilenia Saba (Unità di personale esterno)

Prodotto

• MD.P06.014.001 Teoria e modeling computazionale di materiali e processi per le nanoscienze (MD.P06.014.002) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Journal of physical chemistry. C (Rivista)