A (time-dependent) density functional theory study of the optoelectronic properties of bistriisopropylsilylethynyl- functionalized acenes (Articolo in rivista)

Type

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

Label

• A (time-dependent) density functional theory study of the optoelectronic properties of bistriisopropylsilylethynyl- functionalized acenes (Articolo in rivista) (literal)

Anno

• 2013-01-01T00:00:00+01:00 (literal)

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

• 10.1016/j.tsf.2013.03.072 (literal)

Alternative label

• Malloci, G; Cappellini, G; Mulas, G; Mattoni, A (2013)
  A (time-dependent) density functional theory study of the optoelectronic properties of bistriisopropylsilylethynyl- functionalized acenes
  in Thin solid films (Print)
  (literal)

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

• Malloci, G; Cappellini, G; Mulas, G; Mattoni, A (literal)

Pagina inizio

• 32 (literal)

Pagina fine

• 34 (literal)

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

• 543 (literal)

Rivista

• Thin solid films (Rivista)

Note

• ISI Web of Science (WOS) (literal)

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

• Ist Officina Mat CNR IOM, Unita Cagliari, I-09042 Monserrato, CA, Italy; Univ Cagliari, Dipartimento Fis, I-09042 Monserrato,CA, Italy; INAF Osservatorio Astron Cagliari, I-09012 Capoterra, CA, Italy (literal)

Titolo

• A (time-dependent) density functional theory study of the optoelectronic properties of bistriisopropylsilylethynyl- functionalized acenes (literal)

Abstract

• We report a comparative study of the optoelectronic properties of small acenes (benzene, anthracene, and pentacene) and their bis-triisopropylsilylethynyl (TIPS) functionalized counterparts. We computed the fundamental gap using density functional theory (DFT) in the framework of the ?SCF scheme, and the optical absorption spectra by means of time-dependent DFT. Upon TIPS functionalization we observed a lowering of the ionization energy and a rise of the electron affinity; we consequently predict a systematic reduction of the fundamental electronic gap which decreases from ~ 40% for benzene to ~ 16% for pentacene. This trend is reflected in the computed optical absorption spectra: for all TIPS-molecules the onset of absorption is red-shifted as compared to their plain precursors. In the case of TIPS-pentacene, in particular, the computed spectrum agrees with the available experimental data. (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

• GIANCARLO CAPPELLINI (Unità di personale esterno)
• ALESSANDRO MATTONI (Unità di personale interno)
• Giuliano Malloci (Persona)

Incoming links:

Autore CNR di

• ALESSANDRO MATTONI (Unità di personale interno)
• Giuliano Malloci (Persona)
• GIANCARLO CAPPELLINI (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

• Thin solid films (Rivista)