Imidazolium Ionic Liquid Mediates Black Phosphorus Exfoliation while Preventing Phosphorene Decomposition

Imidazolium Ionic Liquid Mediates Black Phosphorus Exfoliation while Preventing Phosphorene Decomposition

Author Chaban, Vitaly V. Autor UNIFESP Google Scholar
Fileti, Eudes Eterno Autor UNIFESP Google Scholar
Prezhdo, Oleg V. Google Scholar
Abstract Forthcoming 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.
Keywords ionic liquid
imidazolium
phosphorene
thermodynamics
exfoliation
xmlui.dri2xhtml.METS-1.0.item-coverage Washington
Language English
Sponsor CAPES
CNPq
FAPESP
Computational Materials Sciences Program - U.S. Department of Energy, Office of Science, Basic Energy Sciences
Grant number CAPES
CNPq
FAPESP
Computational Materials Sciences Program - U.S. Department of Energy, Office of Science, Basic Energy Sciences: DE-SC00014607
Date 2017
Published in Acs Nano. Washington, v. 11, n. 6, p. 6459-6466, 2017.
ISSN 1936-0851 (Sherpa/Romeo, impact factor)
Publisher Amer Chemical Soc
Extent 6459-6466
Origin http://dx.doi.org/10.1021/acsnano.7b03074
Access rights ACESSO RESTRITO
Type Article
Web of Science ID WOS:000404808000131
URI https://repositorio.unifesp.br/handle/11600/53703

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