APL Nameplate
  • Volume/Page
  • Keyword
  • DOI
  • Citation
  • Advanced
   
 
 
 

Flickr Twitter UniPHY Group iResearch App Facebook

Applied Physics Letters / Volume 99 / Issue 17 / STRUCTURAL, MECHANICAL, THERMODYNAMIC, AND OPTICAL PROPERTIES OF CONDENSED MATTER

Appl. Phys. Lett. 99, 171909 (2011); http://dx.doi.org/10.1063/1.3655352 (3 pages)

Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach

X. Blase and C. Attaccalite

Institut Néel, CNRS and Université Joseph Fourier, B.P. 166, 38042 Grenoble Cedex 09, France

View MapView Map

(Received 30 August 2011; accepted 30 September 2011; published online 26 October 2011)

We study within the perturbative many-body GW (Green’s function G and the screened Coulomb interaction W) and Bethe-Salpeter approach the low lying singlet charge-transfer excitations in molecular donor-acceptor complexes associating benzene, naphthalene, and anthracene derivatives with the tetracyanoethylene acceptor. Our calculations demonstrate that such techniques can reproduce the experimental data with a mean average error of 0.1-0.15 eV for the present set of dimers, in excellent agreement with the best time-dependent density functional studies with optimized range-separated functionals. The present results pave the way to the study of photoinduced charge transfer processes in photovoltaic devices with a parameter-free ab initio approach showing equivalent accuracy for finite and extended systems.

© 2011 American Institute of Physics

RELATED DATABASES

To view database links for this article, you need to log in.

KEYWORDS and PACS

Keywords

ab initio calculations, Bethe-Salpeter equation, charge exchange, excited states, Green's function methods, N-body problems, organic compounds, perturbation theory, potential energy functions

PACS

  • 34.70.+e

    Charge transfer

  • 31.15.ag

    Excitation energies and lifetimes; oscillator strengths

  • 31.15.am

    Relativistic configuration interaction (CI) and many-body perturbation calculations

  • 31.15.xp

    Perturbation theory

  • 31.50.Df

    Potential energy surfaces for excited electronic states

  • 34.20.Gj

    Intermolecular and atom-molecule potentials and forces

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3655352

PUBLICATION DATA

ISSN

0003-6951 (print)  
1077-3118 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    A. Dreuw, J. L. Weisman, and M. Head-Gordon, J. Chem. Phys. 119, 2943 (2003)JCPSA6000119000006002943000001.

    G. Strinati, H. J. Mattausch, and W. Hanke, Phys. Rev. Lett. 45, 290 (1980), ibid, Phys. Rev. B 25, 2867 (1982).

    P. H. Hahn, W. G. Schmidt, and F. Bechstedt, Phys. Rev. B 72, 245425 (2005).

    M. Rohlfing and S. G. Louie, Phys. Rev. Lett. 80, 3320 (1998).

    L. X. Benedict, E. Shirley, and R. B. Bohn, Phys. Rev. Lett. 80, 4514 (1998).

    S. Albrecht, L. Reining, R. Del Sole, and G. Onida, Phys. Rev. Lett. 80, 4510 (1998).


Figures (2) Tables (1)

Access to article objects (figures, tables, multimedia) requires a subscription; log in to view available files.
(Access to supplementary files, where available, is free for this journal.)

Access to article objects (figures, tables, multimedia) requires a subscription; log in to view available files.
(Access to supplementary files, where available, is free for this journal.)



Close

Google Calendar

ADVERTISEMENT

Your Recent History Recent History Help

Recently Viewed

  1. Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach
  2. Fabrication of glass micro-cavities for cavity quantum electrodynamics experiments
  3. Electrostatic studies of π–π interaction for benzene stacking on a graphene layer
  4. Highly efficient excitation and detection of whispering gallery modes in a dye-doped microsphere using a microstructured optical fiber
  5. Room temperature single-mode terahertz sources based on intracavity difference-frequency generation in quantum cascade lasers
Go to AIP Home
Copyright © American Institute of Physics
close