Mechanism of Phosphine Dissociation on the Si(001) Surface

POSTER

Abstract

The continued down-scaling of electronic devices to the atomic scale increasingly requires an atomic-level understanding of the elementary processes of semiconductor doping. We present a combined experimental and theoretical investigation into the dissociation mechanism of phosphine (PH3) on the Si(001) surface. As reported by us elsewhere in this conference, a number of prominent intermediate species of PH3 dissociation observed in STM experiments have been structurally characterized as PH2+H, PH+2H and P+3H species respectively. In this poster we present detailed quantum chemical calculations of these and other short-lived intermediates as well as the transition (kinetic) barriers between them. This leads us to formulate a step-by-step mechanism for the complete dissociation of PH3 on the Si(001) surface.

Authors

  • Oliver Warschkow

    • School of Physics, University of Sydney, Australia

  • Hugh F. Wilson

  • Nigel A. Marks

  • David R. McKenzie

    • Centre for Quantum Computer Technology, School of Physics, University of Sydney, Australia

  • Steven R. Schofield

  • Neil J. Curson

  • Michelle Y. Simmons

    • Centre for Quantum Computer Technology, School of Physics, University of New South Wales, Australia

  • Phil V. Smith

  • Marian W. Radny

    • School of Mathematical and Physical Sciences, University of Newcastle, Callaghan, Australia