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Liquids relax and unify strain in graphene.

ABSTRACT: Solid substrates often induce non-uniform strain and doping in graphene monolayer, therefore altering the intrinsic properties of graphene, reducing its charge carrier mobilities and, consequently, the overall electrical performance. Here, we exploit confocal Raman spectroscopy to study graphene directly free-floating on the surface of water, and show that liquid supports relief the preexisting strain, have negligible doping effect and restore the uniformity of the properties throughout the graphene sheet. Such an effect originates from the structural adaptability and flexibility, lesser contamination and weaker intermolecular bonding of liquids compared to solid supports, independently of the chemical nature of the liquid. Moreover, we demonstrate that water provides a platform to study and distinguish chemical defects from substrate-induced defects, in the particular case of hydrogenated graphene. Liquid supports, thus, are advantageous over solid supports for a range of applications, particularly for monitoring changes in the graphene structure upon chemical modification.

SUBMITTER: Belyaeva LA

PROVIDER: S-EPMC7021765 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature

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Liquids relax and unify strain in graphene.

Belyaeva Liubov A LA Jiang Lin L Soleimani Alireza A Methorst Jeroen J Risselada H Jelger HJ Schneider Grégory F GF

Nature communications 20200214 1

Solid substrates often induce non-uniform strain and doping in graphene monolayer, therefore altering the intrinsic properties of graphene, reducing its charge carrier mobilities and, consequently, the overall electrical performance. Here, we exploit confocal Raman spectroscopy to study graphene directly free-floating on the surface of water, and show that liquid supports relief the preexisting strain, have negligible doping effect and restore the uniformity of the properties throughout the grap ...[more]

PMID: 32060270

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Project description:In this work, the configuration and stability of 15 geminal dicationic ionic liquids (GDILs) and their adsorption mechanism on the graphene nanoflake (GNF) are investigated using the density functional theory (DFT) method. We find that the interactions of dications ([DAm]+, [DIm]+, [DImDm]+, [DPy]+, and [DPyrr]+)) are stabilized near the anions ([BF4]-, [PF6]-, and [Tf2N]-) in the most stable configurations of GDILs through electrostatic interactions, van der Waals (vdW) interactions, and hydrogen bonding (H-bonding). Our calculations show that the adsorption of the GDILs on the GNF is consistent with the charge transfer and occurs via X···π (X = N, O, F), C-H···π, and π···π noncovalent interactions, leading to a decrease in the strength of the intermolecular interactions between the dications and anions in the GDILs. The thermochemistry calculations reveal that the formation of GDIL@GNF complexes is an exothermic and favorable reaction. The adsorption energy (Eads) calculations show that the highest Eads values for the interaction of GDILs containing [BF4]-, [PF6]-, and [Tf2N]- anions with the GNF are observed for the [DPy][BF4]@GNF (-23.56 kcal/mol), [DPy][PF6]@GNF (-29.29 kcal/mol), and [DPyrr][Tf2N]@GNF (-24.74 kcal/mol) complexes, respectively. Our results show that the adsorption of the GDILs on the GNF leads to the decrease of the chemical potential (μ), chemical hardness (η), and HOMO-LUMO energy gap (Eg) values and an increase in the electrophilicity index (ω) value of the GNF. In addition, the effect of GDIL adsorption on the UV-vis absorption spectrum was studied at the TD-M06-2X/cc-pVDZ level of theory. We find that the adsorption of GDILs results in minimal change in the shape of the main absorption peak (at λ = 363 nm) in the GNF spectrum and only shifts it to higher wavelengths. On the other hand, a new peak appears in the GNF spectrum upon adsorption of [DPy][Y] (Y = [BF4]-, [PF6]-, and [Tf2N]-) due to the relatively strong π···π interactions between the [DPy]+ dication and GNF. Finally, the transition density matrix (TDM) heat maps show that electron transfers related to the excitation states in the GDIL@GNF complexes occur mainly through π(C=C) → π*(C=C) transitions in the GNF and the transitions from [DPy]+ dication to the GNF.

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Liquids relax and unify strain in graphene.

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Liquids relax and unify strain in graphene.

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