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Self-passivation leads to semiconducting edges of black phosphorene

DC Field Value Language
dc.contributor.authorLi Ping Ding-
dc.contributor.authorFeng Ding-
dc.date.accessioned2021-04-14T04:50:02Z-
dc.date.accessioned2021-04-14T04:50:02Z-
dc.date.available2021-04-14T04:50:02Z-
dc.date.available2021-04-14T04:50:02Z-
dc.date.created2021-03-09-
dc.date.issued2021-02-01-
dc.identifier.issn2055-6756-
dc.identifier.urihttps://pr.ibs.re.kr/handle/8788114/9462-
dc.description.abstractThe edges of black phosphorene (BP) have been extensively explored. The previous experimental observations that all the BP edges are semiconducting implies that the as-cut edges of BP tend to be reconstructed. Here we present a global structural search of three typical BP edges, namely armchair, zigzag and zigzag-1 edges. It is found that all the three pristine edges are metastable, and all of them can be quickly self-passivated by (i) forming P=P double bonds (one r and one p bond), (ii) reconstructing new polygonal rings will all P atoms bonded with three sp3 bonds or (iii) forming a special P(2)-P(4) configuration with a two-coordinated P atom accommodating two lone pair electrons and one four-coordinated P atom without lone pair electrons. Highly different from the pristine edges, all these highly stable reconstructed edges are semiconducting. This study showed that the reconstruction of the edges of a 2D material, just like the surfaces of a 3D crystal, must be considered for both fundamental studies and practical applications. Besides BP, this study also sheds light on the structures and properties of the edges of many other 2D materials.-
dc.language영어-
dc.publisherROYAL SOC CHEMISTRY-
dc.titleSelf-passivation leads to semiconducting edges of black phosphorene-
dc.typeArticle-
dc.type.rimsART-
dc.identifier.wosid000617006200012-
dc.identifier.scopusid2-s2.0-85101167711-
dc.identifier.rimsid74915-
dc.contributor.affiliatedAuthorLi Ping Ding-
dc.contributor.affiliatedAuthorFeng Ding-
dc.identifier.doi10.1039/d0nh00506a-
dc.identifier.bibliographicCitationNANOSCALE HORIZONS, v.6, no.2, pp.148 - 155-
dc.relation.isPartOfNANOSCALE HORIZONS-
dc.citation.titleNANOSCALE HORIZONS-
dc.citation.volume6-
dc.citation.number2-
dc.citation.startPage148-
dc.citation.endPage155-
dc.type.docTypeArticle-
dc.description.journalClass1-
dc.description.journalClass1-
dc.description.isOpenAccessN-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
dc.relation.journalResearchAreaChemistry-
dc.relation.journalResearchAreaScience & Technology - Other Topics-
dc.relation.journalResearchAreaMaterials Science-
dc.relation.journalWebOfScienceCategoryChemistry, Physical-
dc.relation.journalWebOfScienceCategoryNanoscience & Nanotechnology-
dc.relation.journalWebOfScienceCategoryMaterials Science, Multidisciplinary-
dc.subject.keywordPlusELECTRONIC-PROPERTIES-
dc.subject.keywordPlusNANORIBBONS-
dc.subject.keywordPlusTRANSITION-
dc.subject.keywordPlusSURFACE-
dc.subject.keywordPlusRECONSTRUCTION-
dc.subject.keywordPlusZIGZAG-
dc.subject.keywordPlusSTATE-
Appears in Collections:
Center for Multidimensional Carbon Materials(다차원 탄소재료 연구단) > 1. Journal Papers (저널논문)
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