Oxidative etching mechanism of the diamond (100) surface

Enriquez, John Isaac; Muttaqien, Fahdzi; Michiuchi, Masato; Inagaki, Kouji; Geshi, Masaaki; Hamada, Ikutaro; Morikawa, Yoshitada

doi:https://doi.org/10.1016/j.carbon.2020.11.057

Oxidative etching mechanism of the diamond (100) surface

Enriquez, John Isaac; Muttaqien, Fahdzi; Michiuchi, Masato et al.

Carbon, 2021, 174, 36-51

Number of Access:1,093（2025-08-14 02:34 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/78260

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Title	Oxidative etching mechanism of the diamond (100) surface
Creator	CreatorName Enriquez, John Isaac
	CreatorName Muttaqien, Fahdzi
	CreatorName Michiuchi, Masato
	NRID 1000050273579 1000050273579 researchmap permalink read0185268 read0185268 Scopus Author ID 35513238700 35513238700 CreatorName Inagaki, Kouji
	NRID 1000070397660 1000070397660 researchmap permalink geshi geshi Scopus Author ID 6701862004 6701862004 CreatorName Geshi, Masaaki
	NRID 1000080419465 1000080419465 ORCID 0000-0001-5112-2452 0000-0001-5112-2452 researchmap permalink ihamada ihamada Scopus Author ID 7005614511 7005614511 CreatorName Hamada, Ikutaro
	NRID 1000080358184 1000080358184 researchmap permalink read0118585 read0118585 Scopus Author ID 56042230400 56042230400 CreatorName Morikawa, Yoshitada
Subject	Density functional theory
	Diamond device fabrication
	Diamond etching
	Diamond oxidation
Description	John Isaac Enriquez, Fahdzi Muttaqien, Masato Michiuchi, Kouji Inagaki, Masaaki Geshi, Ikutaro Hamada, Yoshitada Morikawa, Oxidative etching mechanism of the diamond (100) surface, Carbon, Volume 174, 2021, Pages 36-51, https://doi.org/10.1016/j.carbon.2020.11.057.
Abstract	We performed density functional theory calculations with van der Waals corrections to elucidate diamond oxidation mechanism on the atomic-level which could lead to insights that will advance the improvement of nascent nanofabrication technologies. We developed a comprehensive theory of oxidative etching of the diamond (100) surface, from the adsorption of gas phase O2, including details of metastable adsorption states, intersystem crossing, and induced surface dereconstruction, to the desorption of CO and CO2, complete etching of the top surface layer and its subsequent stabilization. Oxygen adsorption induce C-dimer bond breaking through the formation of carbonyl structures at low surface coverage. At high surface coverage, adjacent carbonyls can transform into the more stable ether chain with small energy barrier requirement. A mix of carbonyl and ether will form in surfaces with defects, and several models of possible structures have been presented. CO desorption creates a point defect that serves as nucleation site for the preferred etching direction along [011], perpendicular to the top layer C-dimer bonds. We obtained a wide range of desorption activation energies, which depend on the existence of point defects and reconstruction of surfaces. C-dimer formation and oxygen adsorption stabilize vacancies and single-atomic-layer-deep trough.
Publisher	Elsevier Ltd
Source Title	Carbon
Volume (Issue)	174
Page	36-51
Date of Issued	2021-04-15
Language	English
Handle URL	https://hdl.handle.net/11094/78260
PISSN	00086223
NCID	AA11522830
Relation.isIdenticalTo	DOI (Publisher Version) https://doi.org/10.1016/j.carbon.2020.11.057
Access Rights	open access
CopyRight	© 2020 The Author(s). Published by Elsevier Ltd. This article is licensed under a Creative Commons Attribution 4.0 International License.
oaire:version	Version of Record
Category	学術雑誌論文 Journal Article

Resource Type	journal article
Local Type	Journal Article
DCMI Type	Text
DCTERMS.bibliographicCitation	Carbon. 2021, 174, p. 36-51
DC.title	Oxidative etching mechanism of the diamond (100) surface
DC.creator	Enriquez, John Isaac
	Muttaqien, Fahdzi
	Michiuchi, Masato
	Inagaki, Kouji
	Geshi, Masaaki
	Hamada, Ikutaro
	Morikawa, Yoshitada
DC.publisher	Elsevier Ltd
DC.language' scheme='DCTERMS.RFC1766	English
DC.type' scheme='DCTERMS.DCMIType	Text
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2021-04-15
DC.identifier	https://doi.org/10.1016/j.carbon.2020.11.057
DC.subject	Density functional theory
	Diamond device fabrication
	Diamond etching
	Diamond oxidation
DC.description	John Isaac Enriquez, Fahdzi Muttaqien, Masato Michiuchi, Kouji Inagaki, Masaaki Geshi, Ikutaro Hamada, Yoshitada Morikawa, Oxidative etching mechanism of the diamond (100) surface, Carbon, Volume 174, 2021, Pages 36-51, https://doi.org/10.1016/j.carbon.2020.11.057.
DCTERMS.abstract	We performed density functional theory calculations with van der Waals corrections to elucidate diamond oxidation mechanism on the atomic-level which could lead to insights that will advance the improvement of nascent nanofabrication technologies. We developed a comprehensive theory of oxidative etching of the diamond (100) surface, from the adsorption of gas phase O2, including details of metastable adsorption states, intersystem crossing, and induced surface dereconstruction, to the desorption of CO and CO2, complete etching of the top surface layer and its subsequent stabilization. Oxygen adsorption induce C-dimer bond breaking through the formation of carbonyl structures at low surface coverage. At high surface coverage, adjacent carbonyls can transform into the more stable ether chain with small energy barrier requirement. A mix of carbonyl and ether will form in surfaces with defects, and several models of possible structures have been presented. CO desorption creates a point defect that serves as nucleation site for the preferred etching direction along [011], perpendicular to the top layer C-dimer bonds. We obtained a wide range of desorption activation energies, which depend on the existence of point defects and reconstruction of surfaces. C-dimer formation and oxygen adsorption stabilize vacancies and single-atomic-layer-deep trough.
DC.rights	© 2020 The Author(s). Published by Elsevier Ltd. This article is licensed under a Creative Commons Attribution 4.0 International License.
DC.format	78260
citation_title	Oxidative etching mechanism of the diamond (100) surface
citation_author	Enriquez, John Isaac
	Muttaqien, Fahdzi
	Michiuchi, Masato
	Inagaki, Kouji
	Geshi, Masaaki
	Hamada, Ikutaro
	Morikawa, Yoshitada
citation_publisher	Elsevier Ltd
citation_language	English
citation_date	2021-04-15
citation_journal_title	Carbon
citation_volume	174
citation_firstpage	36
citation_lastpage	51
citation_doi	https://doi.org/10.1016/j.carbon.2020.11.057
citation_public_url	https://hdl.handle.net/11094/78260

Oxidative etching mechanism of the diamond (100) surface

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