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

Lookup NU author(s): Rob MacLeod, Professor Jon Goss, Professor Patrick Briddon, Richard Eyre


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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.

Publication metadata

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

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2009

Volume: 80

Issue: 5

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society


DOI: 10.1103/PhysRevB.80.054106

Notes: Article no. 054106 7 pages


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