Towards a Parameter-Free Characterization of Charge Transfer via Hopping: The Case of tris(8-Hydroxyquinolato) Aluminum

Salomon R. Billeter, Alessandro Curioni, and Wanda Andreoni
Phys. Rev. Lett. 98, 076803 – Published 12 February 2007

Abstract

By using calculations based on density functional theory, we investigate the physical factors determining the elemental charge transfer in Alq3, taken as a prototype of molecular systems in condensed phase. The effect of the environment on the hopping of the charge carrier is evaluated self-consistently in a model in which an Alq3 dimer is embedded in an ensemble of permanent and polarizable dipoles, including orientational disorder and the presence of impurities. The results indicate that the origin of the activation barrier is mainly extrinsic and that the local orientation of the dipole moments plays a major role. The influence of nonadiabaticity is also studied and found to be more important for a hole than for an electron.

  • Figure
  • Figure
  • Received 18 June 2006

DOI:https://doi.org/10.1103/PhysRevLett.98.076803

©2007 American Physical Society

Authors & Affiliations

Salomon R. Billeter*, Alessandro Curioni, and Wanda Andreoni

  • IBM Research, Zurich Research Laboratory, 8803 Rüschlikon, Switzerland

  • *Present address: Swiss Reinsurance Company, 8022 Zurich, Switzerland.
  • To whom all correspondence should be addressed. Email address: and@zurich.ibm.com

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 98, Iss. 7 — 16 February 2007

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 Letters

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×