Physics – Condensed Matter – Materials Science
Scientific paper
2010-11-17
Phys. Rev. B 83, 115103 (2011)
Physics
Condensed Matter
Materials Science
10 pages, 3 figures
Scientific paper
10.1103/PhysRevB.83.115103
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.
Attaccalite Claudio
Blase Xavier
Olevano Valerio
No associations
LandOfFree
First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-112342