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Theoretical study of migration processes in bulk diamond

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Theoretical study of migration processes in bulk diamond. / Butorac, B.; Mainwood, A.

In: DIAMOND AND RELATED MATERIALS, Vol. 17, No. 7-10, 07.2008, p. 1225 - 1228.

Research output: Contribution to journalConference paper

Harvard

Butorac, B & Mainwood, A 2008, 'Theoretical study of migration processes in bulk diamond', DIAMOND AND RELATED MATERIALS, vol. 17, no. 7-10, pp. 1225 - 1228. https://doi.org/10.1016/j.diamond.2008.03.038

APA

Butorac, B., & Mainwood, A. (2008). Theoretical study of migration processes in bulk diamond. DIAMOND AND RELATED MATERIALS, 17(7-10), 1225 - 1228. https://doi.org/10.1016/j.diamond.2008.03.038

Vancouver

Butorac B, Mainwood A. Theoretical study of migration processes in bulk diamond. DIAMOND AND RELATED MATERIALS. 2008 Jul;17(7-10):1225 - 1228. https://doi.org/10.1016/j.diamond.2008.03.038

Author

Butorac, B. ; Mainwood, A. / Theoretical study of migration processes in bulk diamond. In: DIAMOND AND RELATED MATERIALS. 2008 ; Vol. 17, No. 7-10. pp. 1225 - 1228.

Bibtex Download

@article{229e94d8cf3b43418c5f6e16538b479e,
title = "Theoretical study of migration processes in bulk diamond",
abstract = "A large number of complex defects are seen in natural and synthetic diamonds. but it is not known whether they form during growth or as a result of later processes. An understanding of diffusion profiles of the dopant impurities is crucial for design of electronic devices. We present here theoretical work on migration processes for several complexes including N, H and vacancies in diamond, to find out how they form. First-principles density functional calculations have been performed to study structural properties and the activation energies for migration of these defects. Migration paths were derived by constructing a set of several intermediate structures between two energy minima by linear interpolation. The effect of temperature on calculated barriers is described by including vibrational energy and entropy. It was found that the energy barrier for migration of interstitial hydrogen between two bond-centred positions is 2.8 eV. Also, hydrogen is readily trapped by both vacancies and by the N-V complex. Energies liberated in these reactions are 5.5 eV and 5.8 eV respectively. (C) 2008 Elsevier B.V. All rights reserved.",
author = "B. Butorac and A. Mainwood",
year = "2008",
month = "7",
doi = "10.1016/j.diamond.2008.03.038",
language = "English",
volume = "17",
pages = "1225 -- 1228",
journal = "DIAMOND AND RELATED MATERIALS",
issn = "0925-9635",
publisher = "Elsevier BV",
number = "7-10",

}

RIS (suitable for import to EndNote) Download

TY - JOUR

T1 - Theoretical study of migration processes in bulk diamond

AU - Butorac, B.

AU - Mainwood, A.

PY - 2008/7

Y1 - 2008/7

N2 - A large number of complex defects are seen in natural and synthetic diamonds. but it is not known whether they form during growth or as a result of later processes. An understanding of diffusion profiles of the dopant impurities is crucial for design of electronic devices. We present here theoretical work on migration processes for several complexes including N, H and vacancies in diamond, to find out how they form. First-principles density functional calculations have been performed to study structural properties and the activation energies for migration of these defects. Migration paths were derived by constructing a set of several intermediate structures between two energy minima by linear interpolation. The effect of temperature on calculated barriers is described by including vibrational energy and entropy. It was found that the energy barrier for migration of interstitial hydrogen between two bond-centred positions is 2.8 eV. Also, hydrogen is readily trapped by both vacancies and by the N-V complex. Energies liberated in these reactions are 5.5 eV and 5.8 eV respectively. (C) 2008 Elsevier B.V. All rights reserved.

AB - A large number of complex defects are seen in natural and synthetic diamonds. but it is not known whether they form during growth or as a result of later processes. An understanding of diffusion profiles of the dopant impurities is crucial for design of electronic devices. We present here theoretical work on migration processes for several complexes including N, H and vacancies in diamond, to find out how they form. First-principles density functional calculations have been performed to study structural properties and the activation energies for migration of these defects. Migration paths were derived by constructing a set of several intermediate structures between two energy minima by linear interpolation. The effect of temperature on calculated barriers is described by including vibrational energy and entropy. It was found that the energy barrier for migration of interstitial hydrogen between two bond-centred positions is 2.8 eV. Also, hydrogen is readily trapped by both vacancies and by the N-V complex. Energies liberated in these reactions are 5.5 eV and 5.8 eV respectively. (C) 2008 Elsevier B.V. All rights reserved.

UR - http://www.scopus.com/inward/record.url?scp=48849106480&partnerID=8YFLogxK

U2 - 10.1016/j.diamond.2008.03.038

DO - 10.1016/j.diamond.2008.03.038

M3 - Conference paper

VL - 17

SP - 1225

EP - 1228

JO - DIAMOND AND RELATED MATERIALS

JF - DIAMOND AND RELATED MATERIALS

SN - 0925-9635

IS - 7-10

ER -

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