Electronic and charge-transport properties of the Au3(CH 3Ni=COCH3)3 crystal: A density functional theory study

Lingyun Zhu, Veaceslav Coropceanu, Yuanping Yi, Bhaskar Chilukuri, Thomas R. Cundari, Jean-Luc Bredas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

Density functional theory was used to investigate the electronic and charge-transport properties of the trinuclear gold Au3(CH 3Ni=COCH3)3 crystal. Hole transport is found to be anisotropic and characterized by a very small effective mass of about 0.21 m0 along the stacking direction of the Au3 molecules. Interestingly, the calculations suggest an isotropic character of electron transport, for which the effective mass is about 1 m0. We show that while the interstack interactions facilitate electron transport in the directions perpendicular to the stacks, they act to diminish this transport along the stacking directions. Overall, the present results indicate that this compound is a promising ambipolar material for application in electronic devices.

Original languageEnglish (US)
Pages (from-to)2186-2189
Number of pages4
JournalJournal of Physical Chemistry Letters
Volume4
Issue number13
DOIs
StatePublished - Jul 3 2013

Keywords

  • ambipolar charge transport
  • density functional theory
  • gold-trimer complexes
  • organic electronics
  • organo-metallic complexes

ASJC Scopus subject areas

  • Materials Science(all)

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