Get access

Work-Function Modification of Au and Ag Surfaces upon Deposition of Self-Assembled Monolayers: Influence of the Choice of the Theoretical Approach and the Thiol Decomposition Scheme

Authors

  • Dr. David Cornil,

    Corresponding author
    1. Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc 20, B-7000 Mons (Belgium)
    2. School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, GA 30332-0400 (USA)
    • Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc 20, B-7000 Mons (Belgium)

    Search for more papers by this author
  • Dr. Hong Li,

    1. School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, GA 30332-0400 (USA)
    Search for more papers by this author
  • Dr. Christopher Wood,

    1. School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, GA 30332-0400 (USA)
    Search for more papers by this author
  • Dr. Geoffrey Pourtois,

    1. Interuniversity Microelectronics Center (imec), Kapeldreef 75, B-3001 Leuven (Belgium)
    2. PLASMANT, University of Antwerp, Universiteitsplein, B-2610, Wilrijk-Antwerp (Belgium)
    Search for more papers by this author
  • Prof. Jean-Luc Brédas,

    1. School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, GA 30332-0400 (USA)
    Search for more papers by this author
  • Dr. Jérôme Cornil

    1. Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc 20, B-7000 Mons (Belgium)
    Search for more papers by this author

Abstract

We have characterized theoretically the work-function modifications of the (111) surfaces of gold and silver upon deposition of self-assembled monolayers based on methanethiol and trifluoromethanethiol. A comparative analysis is made between the experimental results and those obtained from two widely used approaches based on density functional theory. The contributions to the total work-function modifications are estimated on the basis of two decomposition schemes of the thiol molecules that have been proposed in the literature. The contributions are found to differ significantly between the two approaches, as do the corresponding adsorption energies.

Get access to the full text of this article

Ancillary