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Lookup NU author(s): Professor Jon Goss, Professor Patrick Briddon
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Boron in diamond traps hydrogen forming passive Bs-H pairs. Boron trapping two deuterium atoms has been speculated as forming a shallow donor (0.23-0.34 eV below the conduction band). We present the results of first-principles calculations of boron complexes with 2-4 hydrogen atoms. The binding energy of the second and subsequent H atoms is small and none of the structures found are shallow donors. We also present the structure of interstitial boron, the boron-vacancy complex, and their interaction with hydrogen.
Author(s): Goss JP, Briddon PR, Sque SJ, Jones R
Publication type: Article
Publication status: Published
Journal: Physical Review B - Condensed Matter and Materials Physics
Year: 2004
Volume: 69
Issue: 16
Pages: 165215-8
Print publication date: 01/04/2004
ISSN (print): 0163-1829
ISSN (electronic): 1550-235X
Publisher: American Physical Society
URL: http://dx.doi.org/10.1103/PhysRevB.69.165215
DOI: 10.1103/PhysRevB.69.165215
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