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Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2011

First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications

Xavier Blase
Valerio Olevano
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Résumé

We evaluate the performances of ab initio GW calculations for the ionization energies and HOMO-LUMO gaps of thirteen gas phase molecules of interest for organic electronic and photovoltaic applications, including the C60 fullerene, pentacene, free-base porphyrins and phtalocyanine, PTCDA, and standard monomers such as thiophene, fluorene, benzothiazole or thiadiazole. Standard G0W0 calculations, that is starting from eigenstates obtained with local or semilocal functionals, significantly improve the ionization energy and band gap as compared to density functional theory Kohn-Sham results, but the calculated quasiparticle values remain too small as a result of overscreening. Starting from Hartree-Fock-like eigenvalues provides much better results and is equivalent to performing self-consistency on the eigenvalues, with a resulting accuracy of 2~4% as compared to experiment. Our calculations are based on an efficient gaussian-basis implementation of GW with explicit treatment of the dynamical screening through contour deformation techniques.

Dates et versions

hal-00626224 , version 1 (23-09-2011)

Identifiants

Citer

Xavier Blase, Claudio Attaccalite, Valerio Olevano. First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 83, pp.115103. ⟨10.1103/PhysRevB.83.115103⟩. ⟨hal-00626224⟩

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