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A first principles study of lithium, sodium and aluminum in diamond

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A first principles study of lithium, sodium and aluminum in diamond. / Lombardi, E. B.; Mainwood, Alison.

In: DIAMOND AND RELATED MATERIALS, Vol. 17, No. 7-10, 07.2008, p. 1349 - 1352.

Research output: Contribution to journalConference paper

Harvard

Lombardi, EB & Mainwood, A 2008, 'A first principles study of lithium, sodium and aluminum in diamond', DIAMOND AND RELATED MATERIALS, vol. 17, no. 7-10, pp. 1349 - 1352. https://doi.org/10.1016/j.diamond.2007.12.015

APA

Lombardi, E. B., & Mainwood, A. (2008). A first principles study of lithium, sodium and aluminum in diamond. DIAMOND AND RELATED MATERIALS, 17(7-10), 1349 - 1352. https://doi.org/10.1016/j.diamond.2007.12.015

Vancouver

Lombardi EB, Mainwood A. A first principles study of lithium, sodium and aluminum in diamond. DIAMOND AND RELATED MATERIALS. 2008 Jul;17(7-10):1349 - 1352. https://doi.org/10.1016/j.diamond.2007.12.015

Author

Lombardi, E. B. ; Mainwood, Alison. / A first principles study of lithium, sodium and aluminum in diamond. In: DIAMOND AND RELATED MATERIALS. 2008 ; Vol. 17, No. 7-10. pp. 1349 - 1352.

Bibtex Download

@article{185f97349722464190a6f88d10479bf7,
title = "A first principles study of lithium, sodium and aluminum in diamond",
abstract = "Although diamond has been successfully n-type doped with phosphorus, the search for shallower n-type dopants in diamond has continued. Interstitial Li and Na have been predicted to be shallow donors, however, experimental results have been contradictory. Aluminum, if incorporated, may be expected to form an acceptor in the same way as boron, and it too was modeled here. We report ab initio Density Functional Theory modeling of Li, Na and A) in diamond and show that although interstitial lithium and sodium are shallow donors, interstitial Li will readily diffuse and that it is favorable for migrating Li to be trapped at vacancies. The resulting substitutional Li is not only passivated but also compensates remaining interstitial donors, explaining the high resistivity or electrical inactivity observed in Li doped diamond. Na is shown to be most stable as a substitutional acceptor, in agreement with Na diffusing as a negative ion in diamond. Substitutional aluminum is found to induce a deep acceptor level in the band gap, much deeper than the boron acceptor level, inducing greater distortion of the host lattice. (C) 2007 Elsevier B.V. All rights reserved.",
author = "Lombardi, {E. B.} and Alison Mainwood",
year = "2008",
month = jul,
doi = "10.1016/j.diamond.2007.12.015",
language = "English",
volume = "17",
pages = "1349 -- 1352",
journal = "DIAMOND AND RELATED MATERIALS",
issn = "0925-9635",
publisher = "Elsevier BV",
number = "7-10",
note = "18th European Conference on Diamond, Diamond-Like Materials, Carbon Nanotubes, Nitrides and Silicon Carbide ; Conference date: 09-09-2007 Through 14-09-2007",

}

RIS (suitable for import to EndNote) Download

TY - JOUR

T1 - A first principles study of lithium, sodium and aluminum in diamond

AU - Lombardi, E. B.

AU - Mainwood, Alison

PY - 2008/7

Y1 - 2008/7

N2 - Although diamond has been successfully n-type doped with phosphorus, the search for shallower n-type dopants in diamond has continued. Interstitial Li and Na have been predicted to be shallow donors, however, experimental results have been contradictory. Aluminum, if incorporated, may be expected to form an acceptor in the same way as boron, and it too was modeled here. We report ab initio Density Functional Theory modeling of Li, Na and A) in diamond and show that although interstitial lithium and sodium are shallow donors, interstitial Li will readily diffuse and that it is favorable for migrating Li to be trapped at vacancies. The resulting substitutional Li is not only passivated but also compensates remaining interstitial donors, explaining the high resistivity or electrical inactivity observed in Li doped diamond. Na is shown to be most stable as a substitutional acceptor, in agreement with Na diffusing as a negative ion in diamond. Substitutional aluminum is found to induce a deep acceptor level in the band gap, much deeper than the boron acceptor level, inducing greater distortion of the host lattice. (C) 2007 Elsevier B.V. All rights reserved.

AB - Although diamond has been successfully n-type doped with phosphorus, the search for shallower n-type dopants in diamond has continued. Interstitial Li and Na have been predicted to be shallow donors, however, experimental results have been contradictory. Aluminum, if incorporated, may be expected to form an acceptor in the same way as boron, and it too was modeled here. We report ab initio Density Functional Theory modeling of Li, Na and A) in diamond and show that although interstitial lithium and sodium are shallow donors, interstitial Li will readily diffuse and that it is favorable for migrating Li to be trapped at vacancies. The resulting substitutional Li is not only passivated but also compensates remaining interstitial donors, explaining the high resistivity or electrical inactivity observed in Li doped diamond. Na is shown to be most stable as a substitutional acceptor, in agreement with Na diffusing as a negative ion in diamond. Substitutional aluminum is found to induce a deep acceptor level in the band gap, much deeper than the boron acceptor level, inducing greater distortion of the host lattice. (C) 2007 Elsevier B.V. All rights reserved.

UR - http://www.scopus.com/inward/record.url?scp=48849087789&partnerID=8YFLogxK

U2 - 10.1016/j.diamond.2007.12.015

DO - 10.1016/j.diamond.2007.12.015

M3 - Conference paper

VL - 17

SP - 1349

EP - 1352

JO - DIAMOND AND RELATED MATERIALS

JF - DIAMOND AND RELATED MATERIALS

SN - 0925-9635

IS - 7-10

T2 - 18th European Conference on Diamond, Diamond-Like Materials, Carbon Nanotubes, Nitrides and Silicon Carbide

Y2 - 9 September 2007 through 14 September 2007

ER -

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