Ab initio Theoretical Investigation of Phthalocyanine-Semiconductor Hybrid Systems (Articolo in rivista)

Type

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

Label

• Ab initio Theoretical Investigation of Phthalocyanine-Semiconductor Hybrid Systems (Articolo in rivista) (literal)

Anno

• 2009-01-01T00:00:00+01:00 (literal)

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

• 10.1021/cm9014755 (literal)

Alternative label

• Mattioli G. (1,2); Filippone F. (1); Giannozzi P. (3); Caminiti R. (2); Amore Bonapasta A. (1) (2009)
  Ab initio Theoretical Investigation of Phthalocyanine-Semiconductor Hybrid Systems
  in Chemistry of materials
  (literal)

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

• Mattioli G. (1,2); Filippone F. (1); Giannozzi P. (3); Caminiti R. (2); Amore Bonapasta A. (1) (literal)

Pagina inizio

• 4555 (literal)

Pagina fine

• 4567 (literal)

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

• 21 (literal)

Rivista

• Chemistry of materials (Rivista)

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

• http://dx.doi.org/10.1021/cm9014755 (literal)

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

• 13 (literal)

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

• 19 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• 1) Istituto di Struttura della Materia Italy (ISM) del Consiglio Nazionale delle Ricerche, Via Salaria Km 29.5, CP 10, 00016 Monterotondo Stazione, Italy; 2) Dept. of Chemistry, Università di Roma \"La Sapienza\", Italy; 3) CNR-INFM DEMOCRITOS National Simulation Center, and Dept. of Physics, University of Udine, Italy; (literal)

Titolo

• Ab initio Theoretical Investigation of Phthalocyanine-Semiconductor Hybrid Systems (literal)

Abstract

• In the present study, an extensive investigation of the molecule-surface interaction in hybrid systems formed by phthalocyanines (Pcs) and inorganic semiconductors (IS) has been performed by using ab initio theoretical methods. The aim of this study is to provide a framework to design effectively coupled Pcs/IS systems, assumed here to be characterized by the formation of chemical bonds between the two components and by a molecule-surface charge-transfer involving the pi-electron clouds responsible of the Pc optical and transport properties. The achieved results strengthen a crucial point for designing coupled Pc/IS structures, that is, the occurrence of a universal alignment of the Pc electronic levels with respect to the semiconductor band structure, previously suggested only on the ground of a limited set of results. Present results also confirm that an effective organic-inorganic coupling can be achieved through a careful choice of the Pc-substrate system and the semiconductor doping. In this regard, they trace also novel routes for designing hybrid Pc/IS systems by showing that the degrees of freedom for reaching an effective coupling can be increased by modifying the molecular architecture. Finally, present results predict that X-ray photoelectron spectroscopy (XPS) measurements can give an experimental evidence of molecule-surface charge-transfer processes occurring in coupled Pc/IS systems. (literal)

Prodotto di

• Studi teorici a livello atomico e subnanometrico di difetti e complessi in semiconduttori (MD.P06.004.002) (Modulo)
• Institute of structure of matter (ISM) (Istituto)

Autore CNR

• ALDO AMORE BONAPASTA (Persona)
• GIUSEPPE MATTIOLI (Persona)
• FRANCESCO FILIPPONE (Unità di personale interno)

Incoming links:

Autore CNR di

• ALDO AMORE BONAPASTA (Persona)
• FRANCESCO FILIPPONE (Unità di personale interno)
• GIUSEPPE MATTIOLI (Persona)

Prodotto

• Institute of structure of matter (ISM) (Istituto)
• Studi teorici a livello atomico e subnanometrico di difetti e complessi in semiconduttori (MD.P06.004.002) (Modulo)

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

• Chemistry of materials (Rivista)