Termination dependence of surface stacking at 4H-SiC (0001) -1×1: Density functional theory calculations

Hara, Hideyuki; Morikawa, Yoshitada; Sano, Yasuhisa; Yamauchi, Kazuto

doi:https://doi.org/10.1103/PhysRevB.79.153306

Termination dependence of surface stacking at 4H-SiC (0001) -1×1: Density functional theory calculations

Hara, Hideyuki; Morikawa, Yoshitada; Sano, Yasuhisa et al.

Physical Review B - Condensed Matter and Materials Physics, 2009, 79(15), 153306

Number of Access:635（2025-10-08 11:29 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/86982

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Title	Termination dependence of surface stacking at 4H-SiC (0001) -1×1: Density functional theory calculations
Creator	CreatorName Hara, Hideyuki
	NRID 1000080358184 1000080358184 researchmap permalink read0118585 read0118585 Scopus Author ID 56042230400 56042230400 CreatorName Morikawa, Yoshitada
	NRID 1000040252598 1000040252598 ORCID 0000-0002-1767-922X 0000-0002-1767-922X researchmap permalink read0042804 read0042804 Scopus Author ID 7402344818 7402344818 CreatorName Sano, Yasuhisa
	NRID 1000010174575 1000010174575 researchmap permalink yamauchikazuto yamauchikazuto Scopus Author ID 7801509680 7801509680 CreatorName Yamauchi, Kazuto
Description	Hideyuki Hara, Yoshitada Morikawa, Yasuhisa Sano, and Kazuto Yamauchi Phys. Rev. B 79, 153306 (2009).
Abstract	We study the effect of adsorbates on the relative stability of hexagonal and cubic stacking sequences at the topmost SiC bilayers of 4H-SiC (0001) -1×1 surfaces using first-principles calculations. We investigate F-terminated, OH-terminated, H-terminated, and clean surfaces, and in all cases, the cubic structure is more stable than the hexagonal structure. The energy difference between the two structures, however, significantly depends on adsorbates and is largest on the clean surface while it is smallest on the H-terminated surface. Stabilization of the cubic structure at F-terminated and OH-terminated surfaces is in contradiction to a simple argument based on the electrostatic interaction and we attribute it to orbital hybridization between occupied states of adsorbates and unoccupied states of the substrate surface. The present results suggest a possible means of controlling step bunching and the SiC stacking sequence by surface adsorbates. © 2009 The American Physical Society.
Publisher	American Physical Society (APS)
Source Title	Physical Review B - Condensed Matter and Materials Physics
Volume (Issue)	79(15)
Page	153306
Date of Issued	2009-04-27
Language	English
Handle URL	https://hdl.handle.net/11094/86982
PISSN	10980121
eISSN	1550235X
NCID	AA11187113
Relation.isIdenticalTo	DOI (Publisher Version) https://doi.org/10.1103/PhysRevB.79.153306
Access Rights	open access
CopyRight	Copyright 2009 by the American Physical Society
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	Physical Review B - Condensed Matter and Materials Physics. 2009, 79(15), p. 153306
DC.title	Termination dependence of surface stacking at 4H-SiC (0001) -1×1: Density functional theory calculations
DC.creator	Hara, Hideyuki
	Morikawa, Yoshitada
	Sano, Yasuhisa
	Yamauchi, Kazuto
DC.publisher	American Physical Society (APS)
DC.language' scheme='DCTERMS.RFC1766	English
DC.type' scheme='DCTERMS.DCMIType	Text
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2009-04-27
DC.identifier	https://doi.org/10.1103/PhysRevB.79.153306
DC.description	Hideyuki Hara, Yoshitada Morikawa, Yasuhisa Sano, and Kazuto Yamauchi Phys. Rev. B 79, 153306 (2009).
DCTERMS.abstract	We study the effect of adsorbates on the relative stability of hexagonal and cubic stacking sequences at the topmost SiC bilayers of 4H-SiC (0001) -1×1 surfaces using first-principles calculations. We investigate F-terminated, OH-terminated, H-terminated, and clean surfaces, and in all cases, the cubic structure is more stable than the hexagonal structure. The energy difference between the two structures, however, significantly depends on adsorbates and is largest on the clean surface while it is smallest on the H-terminated surface. Stabilization of the cubic structure at F-terminated and OH-terminated surfaces is in contradiction to a simple argument based on the electrostatic interaction and we attribute it to orbital hybridization between occupied states of adsorbates and unoccupied states of the substrate surface. The present results suggest a possible means of controlling step bunching and the SiC stacking sequence by surface adsorbates. © 2009 The American Physical Society.
DC.rights	Copyright 2009 by the American Physical Society
DC.format	86982
citation_title	Termination dependence of surface stacking at 4H-SiC (0001) -1×1: Density functional theory calculations
citation_author	Hara, Hideyuki
	Morikawa, Yoshitada
	Sano, Yasuhisa
	Yamauchi, Kazuto
citation_publisher	American Physical Society (APS)
citation_language	English
citation_date	2009-04-27
citation_journal_title	Physical Review B - Condensed Matter and Materials Physics
citation_volume	79
citation_issue	15
citation_firstpage	153306
citation_doi	https://doi.org/10.1103/PhysRevB.79.153306
citation_public_url	https://hdl.handle.net/11094/86982

Termination dependence of surface stacking at 4H-SiC (0001) -1×1: Density functional theory calculations

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