Watching (De)Intercalation of 2D Metals in Epitaxial Graphene: Insight into the Role of Defects

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dc.authoridNayir, Nadire/0000-0002-3621-2481
dc.authoridMANIYARA, RINU ABRAHAM/0000-0002-8380-7752
dc.authoridMao, Qian/0000-0001-8760-0006
dc.authoridWinchester, Andrew/0000-0001-6922-7818
dc.contributor.authorNiefind, Falk
dc.contributor.authorMao, Qian
dc.contributor.authorNayir, Nadire
dc.contributor.authorKowalik, Malgorzata
dc.contributor.authorAhn, Jung-Joon
dc.contributor.authorWinchester, Andrew J.
dc.date.accessioned2024-01-22T12:22:10Z
dc.date.available2024-01-22T12:22:10Z
dc.date.issued2023
dc.departmentKMÜen_US
dc.description.abstractIntercalation forms heterostructures, and over 25 elements and compounds are intercalated into graphene, but the mechanism for this process is not well understood. Here, the de-intercalation of 2D Ag and Ga metals sandwiched between bilayer graphene and SiC are followed using photoemission electron microscopy (PEEM) and atomistic-scale reactive molecular dynamics simulations. By PEEM, de-intercalation windows (or defects) are observed in both systems, but the processes follow distinctly different dynamics. Reversible de- and re-intercalation of Ag is observed through a circular defect where the intercalation velocity front is 0.5 nm s-1 +/- 0.2 nm s.-1 In contrast, the de-intercalation of Ga is irreversible with faster kinetics that are influenced by the non-circular shape of the defect. Molecular dynamics simulations support these pronounced differences and complexities between the two Ag and Ga systems. In the de-intercalating Ga model, Ga atoms first pile up between graphene layers until ultimately moving to the graphene surface. The simulations, supported by density functional theory, indicate that the Ga atoms exhibit larger binding strength to graphene, which agrees with the faster and irreversible diffusion kinetics observed. Thus, both the thermophysical properties of the metal intercalant and its interaction with defective graphene play a key role in intercalation. Ag (2D) and 2D Ga are initially intercalated into epitaxial graphene, and the de-intercalation processes are markedly different from each other as followed by photoemission electron microscopy. Molecular dynamic simulations and calculations provide insight into the role of the intercalant-they induce different interactions with (defective) graphene with implications to defect healing and kinetics of the (de)intercalation process.imageen_US
dc.description.sponsorshipF.N. acknowledges support from the PREP UMD - NIST program (grant number 70NANB18H165). A.W. acknowledges support from the PREP Georgetown - NIST program (grant number 70NANB18H161). Samples for this publication were provided by The Pennsylvania State Univ [70NANB18H165]; PREP UMD - NIST program [70NANB18H161]; PREP Georgetown - NIST program [DMR-1539916NSF 2D CC]; NSF; NIST Center for Nanoscale Science and Technology [NSF 2DCC-MIP, DMR-1539916]; National Science Foundation 2D Crystal Consortium - Materials Innovation Platform; PSUapos;s Institute for Cyber Science Advanced Cyber Infrastructure (ICS-ACI)en_US
dc.description.sponsorshipF.N. acknowledges support from the PREP UMD - NIST program (grant number 70NANB18H165). A.W. acknowledges support from the PREP Georgetown - NIST program (grant number 70NANB18H161). Samples for this publication were provided by The Pennsylvania State University 2D Crystal Consortium - Materials Innovation Platform (2DCC-MIP), which was supported by the NSF cooperative agreement DMR-1539916NSF 2D CC. The authors thank the NIST Center for Nanoscale Science and Technology for SEM-EDX support. The authors thank Henry G. Bell for aiding in code developed to analyze the PEEM data. Q.M., N.N., M.K., and A.D. acknowledge the funding from the National Science Foundation 2D Crystal Consortium - Materials Innovation Platform (NSF 2DCC-MIP) under cooperative agreement DMR-1539916. Computations for this research were performed on the PSU & apos;s Institute for Cyber Science Advanced Cyber Infrastructure (ICS-ACI).en_US
dc.identifier.doi10.1002/smll.202306554
dc.identifier.issn1613-6810
dc.identifier.issn1613-6829
dc.identifier.pmid37919862en_US
dc.identifier.pmid37919862
dc.identifier.scopus2-s2.0-85175378048
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1002/smll.202306554
dc.identifier.urihttps://hdl.handle.net/11492/7802
dc.identifier.wosWOS:001091961700001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Sceince
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherWiley-V C H Verlag Gmbhen_US
dc.relation.ispartofSmallen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.snmzkmusnmz
dc.subjectdefectsen_US
dc.subjectdynamicsen_US
dc.subjectgrapheneen_US
dc.subjectintercalationen_US
dc.subjectmolecular dynamicsen_US
dc.subjectphotoemission electron microscopyen_US
dc.titleWatching (De)Intercalation of 2D Metals in Epitaxial Graphene: Insight into the Role of Defectsen_US
dc.typeArticle

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