Electronic Structure of Interfaces between Thiophene and TiO2 Nanostructures (Articolo in rivista)

Type

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

Label

• Electronic Structure of Interfaces between Thiophene and TiO2 Nanostructures (Articolo in rivista) (literal)

Anno

• 2014-01-01T00:00:00+01:00 (literal)

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

• 10.1021/jp407275e (literal)

Alternative label

• Marcelo Alves-Santos [1], Leonardo M. Marion Jorge [1,2], Marilia J. Caldas [1,2], and Daniele Varsano [1,2] (2014)
  Electronic Structure of Interfaces between Thiophene and TiO2 Nanostructures
  in Journal of physical chemistry. C. (Online)
  (literal)

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

• Marcelo Alves-Santos [1], Leonardo M. Marion Jorge [1,2], Marilia J. Caldas [1,2], and Daniele Varsano [1,2] (literal)

Pagina inizio

• 13539 (literal)

Pagina fine

• 13544 (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#affiliazioni

• [1] Instituto de Física, Universidade de São Paulo, C.P. 66318 São Paulo, São Paulo, Brazil [2] Center S3, CNR Institute of Nanoscience, Via Campi 213/A, 41125 Modena, Italy (literal)

Titolo

• Electronic Structure of Interfaces between Thiophene and TiO2 Nanostructures (literal)

Abstract

• We investigated the electronic properties of hybrid combinations of organic-inorganic interfaces relevant for photovoltaic applications, a thiophene (molecule or polymer) and a TiO2-anatase nanostructure, using ab initio density functional theory (DFT) and many-body perturbation theory calculations for model systems. The DFT results concerning electronic charge distribution show interface states coupling the polymer to the oxide substrate at the molecule's lowest unoccupied state, favoring electron transfer from the organic to the oxide through photoexcitation. Concerning the energy level structure, DFT predicts a virtually zero effective energy gap between polymer valence and oxide conduction bands. The GW-based results lead to proper band alignment, restoring the interface energy gap, and at the same time highlight the confinement effects to be expected for oxide nanostructures. (literal)

Prodotto di

• Teoria e simulazione di materiali nanostrutturati (MD.P06.012.003) (Modulo)

Autore CNR

• MARILIA JUNQUEIRA CALDAS (Unità di personale esterno)
• DANIELE VARSANO (Unità di personale interno)

Incoming links:

Autore CNR di

• MARILIA JUNQUEIRA CALDAS (Unità di personale esterno)
• DANIELE VARSANO (Unità di personale interno)

Prodotto

• Teoria e simulazione di materiali nanostrutturati (MD.P06.012.003) (Modulo)

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

• Journal of physical chemistry. C. (Rivista)