The nonresonant 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.

Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes / A., Ferretti; G., Mallia; L., Martin Samos; G., Bussi; Ruini, Alice; B., Montanari; N. M., Harrison. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - ELETTRONICO. - 85:(2012), pp. 235105-1-235105-15. [10.1103/PhysRevB.85.235105]

Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes

RUINI, Alice;
2012-01-01

Abstract

The nonresonant 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.
85
235105-1
235105-15
Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes / A., Ferretti; G., Mallia; L., Martin Samos; G., Bussi; Ruini, Alice; B., Montanari; N. M., Harrison. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - ELETTRONICO. - 85:(2012), pp. 235105-1-235105-15. [10.1103/PhysRevB.85.235105]
A., Ferretti; G., Mallia; L., Martin Samos; G., Bussi; Ruini, Alice; B., Montanari; N. M., Harrison
File in questo prodotto:
File Dimensione Formato  
ferr+12prb.pdf

Open access

Tipologia: Versione dell'autore revisionata e accettata per la pubblicazione
Dimensione 1.11 MB
Formato Adobe PDF
1.11 MB Adobe PDF Visualizza/Apri
Pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/738489
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 36
  • ???jsp.display-item.citation.isi??? 35
social impact