• Editors' Suggestion

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

X. Blase, C. Attaccalite, and V. Olevano
Phys. Rev. B 83, 115103 – Published 4 March 2011

Abstract

We evaluate the performances of ab initio GW calculations for the ionization energies and highest occupied molecular orbital-lowest unoccupied molecular orbital gaps of 13 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.

  • Figure
  • Figure
  • Figure
  • Received 17 November 2010

DOI:https://doi.org/10.1103/PhysRevB.83.115103

©2011 American Physical Society

Authors & Affiliations

X. Blase, C. Attaccalite, and V. Olevano

  • Institut Néel, CNRS and Université Joseph Fourier, B.P. 166, F-38042 Grenoble Cedex 09, France and European Theoretical Spectroscopy Facility (ETSF), F-38042 Grenoble, France

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 83, Iss. 11 — 15 March 2011

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×