Solvent Polarity Considerations Are Unable to Describe Fullerene Solvation Behavior

Chaban, Vitaly V.; Maciel, Cleiton; Fileti, Eudes Eterno

doi:10.1021/jp4116639

Cited by 25 publications

(34 citation statements)

References 49 publications

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“…[44] Since the bonding occurred between DMSO and C 60 molecules, C 60 molecules that mixed with Sn x Pb 1-x I 2 Á xDMSO complexes were wrapped around by the DMSO molecules and formed solvent shells. [54] The presence of C 60 molecules increased surface energy and thus decreased grain sizes of PbI 2 /SnI 2 precursor thin films. Finally, C 60 molecules could tune the crystallization of MASn 0.25 Pb 0.75 I 3 perovskite films with decreased pinholes and uniformly disperse between grain boundaries.…”

Section: Two-step Solution-process Methodsmentioning

confidence: 99%

“…After investigated the influence of DMSO on the two‐process crystallization of Sn‐Pb binary perovskites, Mai and co‐workers further introduced C 60 into the precursor solution of mixed PbI 2 and SnI 2 . Since the bonding occurred between DMSO and C 60 molecules, C 60 molecules that mixed with Sn x Pb 1‐ x I 2 · x DMSO complexes were wrapped around by the DMSO molecules and formed solvent shells . The presence of C 60 molecules increased surface energy and thus decreased grain sizes of PbI 2 /SnI 2 precursor thin films.…”

Section: Crystallization Properties and Applications Of Low‐bandgapmentioning

confidence: 99%

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Crystallization, Properties, and Challenges of Low‐Bandgap Sn–Pb Binary Perovskites

Zhu

Choy

2018

Solar RRL

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Solution‐process and low‐temperature perovskites have motivated a broad range of interests and intensive studies for applications in solar cells (SCs) and photodetectors (PDs). Perovskite SCs with the bandgap of ≈1.5 eV currently exhibit the certified efficiency over 22% comparable with those of established thin film technologies. Meanwhile, perovskite PDs achieve superb performances in the visible region compared with commercial Si PDs. Partial substitution of Sn into Pb‐based perovskites can tune the absorption to near‐infrared (NIR) region, which would achieve an ideal‐bandgap perovskite approaching the Shockley–Queisser‐efficiency limit, low‐bandgap perovskite‐based bottom subcells in tandem devices (≈1.2 eV), and NIR photodetection. Here, various crystallization methods for growing low‐bandgap Sn–Pb binary perovskites are presented. Their impacts on morphology, crystallinity, preferred orientation, carrier lifetimes, Urbach energy, and stability of the resultant Sn–Pb binary perovskites are highlighted. Then, a description is given of single‐junction, 2‐terminal, and 4‐terminal SCs using these perovskites as absorbers, which achieve up‐to‐date efficiencies of 17.8%, 18.4%, and 21.2%, respectively. The current development of ultraviolet–visible–NIR PDs using these perovskites is also discussed. Furthermore, the challenges in controlling inter‐grain Sn/Pb element distributions and perovskite stability, which will influence performance and stability of Sn–Pb perovskite‐based devices, are presented. Finally, potential prospects are discussed for advancing low‐bandgap Sn–Pb binary perovskite‐based optoelectronic devices.

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Section: Two-step Solution-process Methodsmentioning

confidence: 99%

Section: Crystallization Properties and Applications Of Low‐bandgapmentioning

confidence: 99%

Crystallization, Properties, and Challenges of Low‐Bandgap Sn–Pb Binary Perovskites

Zhu

Choy

2018

Solar RRL

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“…This model has been successfully used in recent MD simulations of hydrating properties of pristine fullerenes/fullerene derivatives in aqueous medium or in binary water-containing solvents 36,[79][80][81][82][83][84][85][86][87] and in simulations of C 60complexes with biomacromolecules. 10,64,88,89 To obtain a start configuration, bare fullerene or amphiphilic molecule (and counterion if needed) in optimized geometry is placed in a cubic box and then solvated with n = 1000 or 3000 water molecules, which are uniformly and randomly distributed over the simulation box.…”

Section: Simulation Setup and Computed Propertiesmentioning

confidence: 99%

Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

Varanasi

Guskova

John

et al. 2015

The Journal of Chemical Physics

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Fullerene C60 sub-colloidal particle with diameter ∼1 nm represents a boundary case between small and large hydrophobic solutes on the length scale of hydrophobic hydration. In the present paper, a molecular dynamics simulation is performed to investigate this complex phenomenon for bare C60 fullerene and its amphiphilic/charged derivatives, so called shape amphiphiles. Since most of the unique properties of water originate from the pattern of hydrogen bond network and its dynamics, spatial, and orientational aspects of water in solvation shells around the solute surface having hydrophilic and hydrophobic regions are analyzed. Dynamical properties such as translational-rotational mobility, reorientational correlation and occupation time correlation functions of water molecules, and diffusion coefficients are also calculated. Slower dynamics of solvent molecules—water retardation—in the vicinity of the solutes is observed. Both the topological properties of hydrogen bond pattern and the "dangling" -OH groups that represent surface defects in water network are monitored. The fraction of such defect structures is increased near the hydrophobic cap of fullerenes. Some "dry" regions of C60 are observed which can be considered as signatures of surface dewetting. In an effort to provide molecular level insight into the thermodynamics of hydration, the free energy of solvation is determined for a family of fullerene particles using thermodynamic integration technique.

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“…The behavior of fullerene (C 60 ) is closest to that of classical nonpolar molecules (this means that the molecule has an almost perfect spherical shape). Chaban et al showed an increasing tendency for fullerene aggregation in both binary solvent (water/DMSO) at any composition, and in either of the pure solvents. This is consistent with our studies, which used water as a solvent.…”

Section: Introductionmentioning

confidence: 99%

Potentials of mean force for hydrophobic interactions between hydrocarbons in water solution: dependence on temperature, solute shape, and solute size

Bartosik

Wiśniewska

Makowski

2014

J of Physical Organic Chem

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We carried out molecular dynamics (MD) simulations with the AMBER force field for four pairs of spherical dimers of different size (neopentane, bicyclooctane, adamantane, and fullerene‐C60) using the TIP3P model of water as solvent. For comparison, we performed MD simulations for a linear molecule of n‐pentane at the same conditions. To assess the entropy contribution to the Gibbs free energy, MD simulations were run at three different temperatures of 273 K, 323 K, and 348 K, respectively, using umbrella‐sampling/the WHAM method. The stability of dimers is described by a potential of mean force (PMF). The shape of PMF curves for hydrophobic interactions is characteristic, and entails a contact minimum, a solvent‐separated minimum, and a desolvation maximum. The depth and position of the contact minimum for each pair change with the size of the nonpolar particle, and are consequently shifted to a larger distance for larger molecules. Additionally, the Lennard–Jones contribution to the PMF increases simultaneously with an increase in particle size. For a linear dimer, the contact minimum is shifted to a shorter distance than it is for spherical systems with the same number of carbon atoms. The contact minima on PMF curves increase with temperature, suggesting that the association entropy is positive. Dimensionless PMF curves showed a low dependency (near contact minima regions) on temperature, as the association entropy is low. Copyright © 2014 John Wiley & Sons, Ltd.

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Solvent Polarity Considerations Are Unable to Describe Fullerene Solvation Behavior

Cited by 25 publications

References 49 publications

Crystallization, Properties, and Challenges of Low‐Bandgap Sn–Pb Binary Perovskites

Crystallization, Properties, and Challenges of Low‐Bandgap Sn–Pb Binary Perovskites

Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

Potentials of mean force for hydrophobic interactions between hydrocarbons in water solution: dependence on temperature, solute shape, and solute size

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