Imidazolium Ionic Liquid Mediates Black Phosphorus Exfoliation while Preventing Phosphorene Decomposition

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dc.citation.issue6]
dc.citation.volume11]
dc.contributor.authorChaban, Vitaly V. [UNIFESP]
dc.contributor.authorFileti, Eudes Eterno [UNIFESP]
dc.contributor.authorPrezhdo, Oleg V.
dc.coverageWashington
dc.date.accessioned2020-06-26T16:30:42Z
dc.date.available2020-06-26T16:30:42Z
dc.date.issued2017
dc.description.abstractForthcoming applications in electronics and optoelectronics make phosphorene a subject of vigorous research efforts. Solvent-assisted exfoliation of phosphorene promises affordable delivery in industrial quantities for future applications. We demonstrate, using equilibrium, steered and umbrella sampling molecular dynamics, that the 1-ethyl-3-methylimidazolium tetrafluoroborate [EMIM] [BF4] ionic liquid is an excellent solvent for phosphorene exfoliation. The presence of both hydrophobic and hydrophilic moieties, as well as substantial shear viscosity, allows [EMIM] [BF4] simultaneously to facilitate separation of phosphorene sheets and to protect them from getting in direct contact with moisture and oxygen. The exfoliation thermodynamics is moderately unfavorable, which indicates that an external stimulus is necessary. Unexpectedly, [EMIM][BF4] does not coordinates phosphorene by pi-electron stacking, with the imidazole ring. Instead, the solvation proceeds via hydrophobic side chains, while polar imidazole rings form an electrostatically stabilized protective layer. The simulations suggest that further efforts in solvent engineering for phosphorene exfoliation should concentrate on use of weakly coordinating ions and grafting groups that promote stronger dispersion interactions and on elongation of nonpolar chains.en
dc.description.affiliationUniv Fed Sao Paulo, Inst Ciencia & Tecnol, BR-12247014 Sao Paulo, Brazil
dc.description.affiliationUniv Southern Calif, Dept Chem, Los Angeles, CA 90089 USA
dc.description.affiliationUnifespUniv Fed Sao Paulo, Inst Ciencia & Tecnol, BR-12247014 Sao Paulo, Brazil
dc.description.sourceWeb of Science
dc.description.sponsorshipCAPES
dc.description.sponsorshipCNPq
dc.description.sponsorshipFAPESP
dc.description.sponsorshipComputational Materials Sciences Program - U.S. Department of Energy, Office of Science, Basic Energy Sciences
dc.description.sponsorshipIDCAPES
dc.description.sponsorshipIDCNPq
dc.description.sponsorshipIDFAPESP
dc.description.sponsorshipIDComputational Materials Sciences Program - U.S. Department of Energy, Office of Science, Basic Energy Sciences: DE-SC00014607
dc.format.extent6459-6466
dc.identifierhttp://dx.doi.org/10.1021/acsnano.7b03074]
dc.identifier.citationAcs Nano. Washington, v. 11, n. 6, p. 6459-6466, 2017.
dc.identifier.doi10.1021/acsnano.7b03074
dc.identifier.issn1936-0851
dc.identifier.urihttps://repositorio.unifesp.br/handle/11600/53703
dc.identifier.wosWOS:000404808000131
dc.language.isoeng
dc.publisherAmer Chemical Soc
dc.relation.ispartofAcs Nano
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectionic liquiden
dc.subjectimidazoliumen
dc.subjectphosphoreneen
dc.subjectthermodynamicsen
dc.subjectexfoliationen
dc.titleImidazolium Ionic Liquid Mediates Black Phosphorus Exfoliation while Preventing Phosphorene Decompositionen
dc.typeinfo:eu-repo/semantics/article
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