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Boron-hydrogen complexes in diamond

Lookup NU author(s): Dr 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.

Publication metadata

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


DOI: 10.1103/PhysRevB.69.165215


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