Journal of Molecular Modeling

, Volume 13, Issue 6–7, pp 861–864

Interaction of copper organometallic precursors with barrier layers of Ti, Ta and W and their nitrides: a first-principles molecular dynamics study

  • Eduardo Machado
  • Marcin Kaczmarski
  • Benoît Braida
  • Pablo Ordejón
  • Diwakar Garg
  • John Norman
  • Hansong Cheng
Original Paper

DOI: 10.1007/s00894-007-0187-6

Cite this article as:
Machado, E., Kaczmarski, M., Braida, B. et al. J Mol Model (2007) 13: 861. doi:10.1007/s00894-007-0187-6

Abstract

Processes for the deposition of copper films on transition metal barrier layers by means CVD using organometallic precursors are often found to lead to poor adhesion characteristics of the grown film. By means of first-principles molecular dynamics simulations, we show that the source of the problem is the strong reactivity of the surfaces toward the precursors, which decompose spontaneously upon contact with the surface leading to contamination of the interface. Our simulations consider Ti, Ta, and W as barrier layers, and Cu(hfac)-(tmvs) as precursor. In contrast, we show that surfaces of these metals properly passivated with nitrogen, in such a way that only N atoms are exposed on the surface, are much less active and do not lead to decomposition of the precursor. We propose this passivation procedure as a practical solution to the adhesion problem.

Figure

CupraSelect on the WN (100) surface

Keywords

Chemical vapor deposition Copper films CupraSelect Ab initio molecular dynamics 

Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  • Eduardo Machado
    • 1
  • Marcin Kaczmarski
    • 1
  • Benoît Braida
    • 1
    • 2
  • Pablo Ordejón
    • 1
  • Diwakar Garg
    • 3
  • John Norman
    • 3
  • Hansong Cheng
    • 3
  1. 1.Institut de Ciència de Materials de Barcelona-CSICBarcelonaSpain
  2. 2.CNRS-Laboratoire de Chimie Theorique, tour 22–23Université Pierre et Marie CurieParis Cedex 05France
  3. 3.Computational Modeling Center and Corporate Science and Technology CenterAir Products and Chemicals, Inc.AllentownUSA

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