Jump to main content
Jump to site search

Issue 32, 2014
Previous Article Next Article

A quantum chemical study on gas phase decomposition pathways of triethylgallane (TEG, Ga(C2H5)3) and tert-butylphosphine (TBP, PH2(t-C4H9)) under MOVPE conditions

Author affiliations

Abstract

The gas phase decomposition reactions of precursor molecules relevant for metal–organic vapour phase epitaxy (MOVPE) of semiconductor thin films are investigated by computational methods on the density-functional level as well as on the ab initio (MP2, CCSD(T)) level. A comprehensive reaction catalogue of uni- and bimolecular reactions is presented for triethylgallium (TEG) as well as for tert-butylphosphine (TBP) containing thermodynamic data together with transition state energies. From these energies it can be concluded that TEG is decomposed in the gas phase under MOVPE conditions (T = 400–675 °C, p = 0.05 atm) to GaH3via a series of β-hydride elimination reactions. For elevated temperatures, further decomposition to GaH is thermodynamically accessible. In the case of TBP, the original precursor molecule will be most abundant since all reaction channels exhibit either large barriers or unfavorable thermodynamics. Dispersion-corrected density functional calculations (PBE-D3) provide an accurate description of the reactions investigated in comparison to high level CCSD(T) calculations serving as benchmark values.

Graphical abstract: A quantum chemical study on gas phase decomposition pathways of triethylgallane (TEG, Ga(C2H5)3) and tert-butylphosphine (TBP, PH2(t-C4H9)) under MOVPE conditions

Back to tab navigation

Supplementary files

Publication details

The article was received on 11 Apr 2014, accepted on 24 Jun 2014 and first published on 09 Jul 2014


Article type: Paper
DOI: 10.1039/C4CP01584C
Author version
available:
Download author version (PDF)
Phys. Chem. Chem. Phys., 2014,16, 17018-17029
  • Open access: Creative Commons BY license
  •   Request permissions

    A quantum chemical study on gas phase decomposition pathways of triethylgallane (TEG, Ga(C2H5)3) and tert-butylphosphine (TBP, PH2(t-C4H9)) under MOVPE conditions

    A. Stegmüller, P. Rosenow and R. Tonner, Phys. Chem. Chem. Phys., 2014, 16, 17018
    DOI: 10.1039/C4CP01584C

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements