Substitutional Impurities in PPV Crystals: An Intrinsic Donor-Acceptor System for High V-oc Photovoltaic Devices (Articolo in rivista)

Type
Label
  • Substitutional Impurities in PPV Crystals: An Intrinsic Donor-Acceptor System for High V-oc Photovoltaic Devices (Articolo in rivista) (literal)
Anno
  • 2010-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp105765d (literal)
Alternative label
  • Calzolari, Arrigo; Ruini, Alice; Cavazzoni, Carlo; Caldas, Marilia J. (2010)
    Substitutional Impurities in PPV Crystals: An Intrinsic Donor-Acceptor System for High V-oc Photovoltaic Devices
    in Journal of physical chemistry. C; ACS, American chemical society, Washington, DC (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Calzolari, Arrigo; Ruini, Alice; Cavazzoni, Carlo; Caldas, Marilia J. (literal)
Pagina inizio
  • 19535 (literal)
Pagina fine
  • 19539 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 114 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • CNR, IOM, Democritos Simulat Ctr, Theory Elettra Grp, Trieste, Italy Univ Modena & Reggio Emilia CNR NANO Ist Nanosci, Natl Ctr S3, Modena, Italy Univ Modena & Reggio Emilia, Dept Phys, Modena, Italy CINECA, Bologna, Italy Univ Sao Paulo, Sao Paulo, Brazil (literal)
Titolo
  • Substitutional Impurities in PPV Crystals: An Intrinsic Donor-Acceptor System for High V-oc Photovoltaic Devices (literal)
Abstract
  • Defects are usually present in organic polymer films and are commonly invoked to explain the low efficiency obtained in organic-based optoelectronic devices. We propose that controlled insertion of substitutional impurities may, on the contrary, tune the optoelectronic properties of the underivatized organic material and, in the case studied here, maximize the efficiency of a solar cell. We investigate a specific oxygen-impurity substitution, the keto-defect -(CH2-C=O)- in underivatized crystalline poly(p-phenylenevinylene) (PPV), and its impact on the electronic structure of the bulk film, through a combined classical (force-field) and quantum mechanical (DFT) approach. We find defect states which suggest a spontaneous electron hole separation typical of a donor acceptor interface, optimal for photovoltaic devices. Furthermore, the inclusion of oxygen impurities does not introduce defect states in the gap and thus, contrary to standard donor-acceptor systems, should preserve the intrinsic high open circuit voltage (V-oc) that may be extracted from PPV-based devices. (literal)
Editore
Prodotto di
Autore CNR
Insieme di parole chiave

Incoming links:


Autore CNR di
Prodotto
Editore di
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
Insieme di parole chiave di
data.CNR.it