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Boron-hydrogen complexes in diamond

Lookup NU author(s): Professor Jon Goss, Professor Patrick Briddon

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Abstract

Boron in diamond traps hydrogen forming passive B-s-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

Year: 2004

Volume: 69

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society

URL: http://dx.doi.org/10.1103/PhysRevB.69.165215

DOI: 10.1103/PhysRevB.69.165215

Notes: Article no. 165215 8 pages

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