Graphite-Like Surface Reconstruction on C{111} and Their Implication for n-type Diamond

Yanfa Yan; S. B. Zhang; M. M. Al-Jassim

doi:10.1103/PhysRevB.66.201401

Graphite-Like Surface Reconstruction on C{111} and Their Implication for n-type Diamond

Yanfa Yan, S. B. Zhang, M. M. Al-Jassim

Materials Science

National Renewable Energy Laboratory

Research output: Contribution to journal › Article › peer-review

27 Scopus Citations

Abstract

Surface reconstructions involving curved graphitic overlayer are proposed to be the missing transition state between the clean (2 × 1)- and fully hydrogenated (1 × 1)-diamond (111) surfaces. First-principles calculations show that surface graphitization causes changes in the H vibration frequency, in good agreement with experiment. Localized graphitization may also introduce voidlike planar defects that increase the surface-to-bulk ratio. We find that phosphorus solubility is significantly enhanced near the surface region. This provides an explanation for the recent experimental success on n-type diamond.

Original language	American English
Article number	Article No. 201401(R)
Pages (from-to)	2014011-2014014
Number of pages	4
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	66
Issue number	20
DOIs	https://doi.org/10.1103/PhysRevB.66.201401 https://doi.org/10.1103/PhysRevB.66.201401
State	Published - 15 Nov 2002

NREL Publication Number

NREL/JA-520-31592

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title = "Graphite-Like Surface Reconstruction on C\{111\} and Their Implication for n-type Diamond",

abstract = "Surface reconstructions involving curved graphitic overlayer are proposed to be the missing transition state between the clean (2 × 1)- and fully hydrogenated (1 × 1)-diamond (111) surfaces. First-principles calculations show that surface graphitization causes changes in the H vibration frequency, in good agreement with experiment. Localized graphitization may also introduce voidlike planar defects that increase the surface-to-bulk ratio. We find that phosphorus solubility is significantly enhanced near the surface region. This provides an explanation for the recent experimental success on n-type diamond.",

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Y1 - 2002/11/15

N2 - Surface reconstructions involving curved graphitic overlayer are proposed to be the missing transition state between the clean (2 × 1)- and fully hydrogenated (1 × 1)-diamond (111) surfaces. First-principles calculations show that surface graphitization causes changes in the H vibration frequency, in good agreement with experiment. Localized graphitization may also introduce voidlike planar defects that increase the surface-to-bulk ratio. We find that phosphorus solubility is significantly enhanced near the surface region. This provides an explanation for the recent experimental success on n-type diamond.

AB - Surface reconstructions involving curved graphitic overlayer are proposed to be the missing transition state between the clean (2 × 1)- and fully hydrogenated (1 × 1)-diamond (111) surfaces. First-principles calculations show that surface graphitization causes changes in the H vibration frequency, in good agreement with experiment. Localized graphitization may also introduce voidlike planar defects that increase the surface-to-bulk ratio. We find that phosphorus solubility is significantly enhanced near the surface region. This provides an explanation for the recent experimental success on n-type diamond.

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U2 - 10.1103/PhysRevB.66.201401

DO - 10.1103/PhysRevB.66.201401

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JO - Physical Review B - Condensed Matter and Materials Physics

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IS - 20

M1 - Article No. 201401(R)

ER -

Graphite-Like Surface Reconstruction on C{111} and Their Implication for n-type Diamond

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