Ab initio complex band structure of conjugated polymers: Effects of hydrid DFT and GW schemes (Articolo in rivista)

Type
Label
  • Ab initio complex band structure of conjugated polymers: Effects of hydrid DFT and GW schemes (Articolo in rivista) (literal)
Anno
  • 2012-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.85.235105 (literal)
Alternative label
  • Ferretti A; Mallia G; Martin-Samos L; Bussi G; Ruini A; Montanari B; Harrison NM (2012)
    Ab initio complex band structure of conjugated polymers: Effects of hydrid DFT and GW schemes
    in Physical review. B, Condensed matter and materials physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Ferretti A; Mallia G; Martin-Samos L; Bussi G; Ruini A; Montanari B; Harrison NM (literal)
Pagina inizio
  • 235105 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 85 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 1. CNR Ist Nanosci, Ctr S3, I-41125 Modena, Italy 2. Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England 3. CNR IOM Democritos, I-34014 Trieste, Italy 4. Scuola Int Super Studi Avanzati, I-34136 Trieste, Italy 5. Univ Modena & Reggio Emilia, Dipartimento Fis, I-41125 Modena, Italy 6. STFC Rutherford Appleton Lab, Computat Sci & Engn Dept, Didcot OX11 0QX, Oxon, England 7. STFC Daresbury Lab, Computat Sci & Engn Dept, Warrington WA4 4AD, Cheshire, England (literal)
Titolo
  • Ab initio complex band structure of conjugated polymers: Effects of hydrid DFT and GW schemes (literal)
Abstract
  • The non-resonant tunneling regime for charge transfer across nanojunctions is critically dependent on the so-called \beta{} parameter, governing the exponential decay of the current as the length of the junction increases. For periodic materials, this parameter can be theoretically evaluated by computing the complex band structure (CBS) -- or evanescent states -- of the material forming the tunneling junction. In this work we present the calculation of the CBS for organic polymers using a variety of computational schemes, including standard local, semilocal, and hybrid-exchange density functionals, and many-body perturbation theory within the GW approximation. We compare the description of localization and \beta{} parameters among the adopted methods and with experimental data. We show that local and semilocal density functionals systematically underestimate the \beta{} parameter, while hybrid-exchange schemes partially correct for this discrepancy, resulting in a much better agreement with GW calculations and experiments. Self-consistency effects and self-energy representation issues of the GW corrections are discussed together with the use of Wannier functions to interpolate the electronic band-structure. (literal)
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