Model thermodynamics and the role of free-carrier energy at high temperatures: Nitrogen and boron pairing in diamond (2009)

Author(s): MacLeod RM, Murray SW, Goss JP, Briddon PR, Eyre RJ

    Abstract: The role of configurational, vibrational, and electrical terms in the temperature-dependent binding energy of impurity pairs at high temperatures is considered by use of the example of boron and nitrogen in diamond. To calculate the free binding energy, we have developed a formalism for quantification of the free carrier contribution to the free binding energy. For doping concentrations of 1018cm−3, N2 is favored over isolated substitutional N for temperatures up to ~2600 K, and boron favors the isolated substitutional form above ~750 K. Comparing with typical experimental conditions for growth or heat treatment, we show that the calculations account for the different behavior observed for B and N. For boron, the electronic contribution is large at low concentrations at the temperature at which Bs is able to migrate and cannot be neglected.

    Notes: Article no. 054106 7 pages

    • Type of Article: Regular article
    • Date: 14-08-2009
    • Journal: Physical Review B
    • Volume: 80
    • Issue: 5
    • Pages: 054106
    • Publisher: American Physical Society
    • Publication type: Article
    • Bibliographic status: Published

    Professor Patrick Briddon
    Professor of Computational Physics

    Dr Jonathan Goss
    Senior Lecturer