Strong electronic polarization of the C<sub>60</sub> fullerene by imidazolium-based ionic liquids: accurate insights from Born–Oppenheimer molecular dynamic simulations

Chaban, Vitaly V.; Fileti, Eudes Eterno

doi:10.1039/c5cp00350d

Cited by 18 publications

(7 citation statements)

References 38 publications

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“…The slow relaxed polarization of perovskite is also possible to be compensated by the polarization of contact layers. Fullerene and its derivatives, such as C 60 44 and PCBM 45,46…”

Section: Resultsmentioning

confidence: 99%

Numerical analysis of a hysteresis model in perovskite solar cells

Zhou

Huang

Cheng

et al. 2017

Computational Materials Science

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Previously, we proposed that the polarization and capacitive charge in CH 3 NH 3 PbI 3 screens the external electric field that hinders charge transport. We argue here that this screening effect is in significant part responsible for the power conversion characteristics and hysteresis in CH 3 NH 3 PbI 3 photovoltaic cells. In this paper, we implement capacitive charge and polarization charge into the numerical model that we have developed for perovskite solar cells. Fields induced by these two charges screen the applied hindering field, promote charge transport, and improve solar cell's performance, especially in solar cells with short diffusion lengths. This is the reason why perovskite solar cells made from simple fabrication methods can achieve high performance. More importantly, with relaxations of capacitive charge and polarization charge, we quantitatively reproduce experimental "anomalous" hysteresis J-V curves. This reveals that both polarization relaxation and ions relaxation could contribute to anomalous hysteresis in perovskite solar cells.

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“…The slow relaxed polarization of perovskite is also possible to be compensated by the polarization of contact layers. Fullerene and its derivatives, such as C 60 44 and PCBM 45,46…”

Section: Resultsmentioning

confidence: 99%

Numerical analysis of a hysteresis model in perovskite solar cells

Zhou

Huang

Cheng

et al. 2017

Computational Materials Science

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“…Besides, we follow the recent work by Huang et al 63 and by Cheung et al 64 who utilized the equilibrium bond lengths of fullerene carbon as taken from gas-phase electron diffraction data. 65 Electronic polarizations on the carbon ball as effected by the surrounding polar solvent molecules 44,45,66,67 were not considered.…”

Section: Methodsmentioning

confidence: 99%

Solubility of C₆₀ and PCBM in Organic Solvents

Wang

Hua

2015

J. Phys. Chem. B

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The ability to correlate fullerene solubility with experimentally or computationally accessible parameters can significantly facilitate nanotechnology nowadays for a wide range of applications, while providing crucial insight into optimum design of future fullerene species. To date, there has been no single relationship that satisfactorily describes the existing data clearly manifesting the effects of solvent species, system temperature, and isomer. Using atomistic molecular dynamics simulations on two standard fullerene species, C60 and PCBM ([6,6]-phenyl-C61-butyric acid methyl ester), in a representative series of organic solvent media (i.e., chloroform, toluene, chlorobenzene, 1,3-dichlorobenzene, and 1,2-dichlorobenzene), we show that a single time constant characterizing the dynamic stability of a tiny (angstrom-sized) solvation shell encompassing the fullerene particle can be utilized to effectively capture the known trends of fullerene solubility as reported in the literature. The underlying physics differs substantially between the two fullerene species, however. Although C60 was previously shown to be dictated by a diffusion-limited aggregation mechanism, the side-chain-substituted PCBM is demonstrated herein to proceed with an analogous reaction-limited aggregation with the "reaction rate" set by the fullerene rotational diffusivity in the medium. The present results suggest that dynamic quantities-in contrast to the more often employed, static ones-may provide an excellent means to characterize the complex (entropic and enthalpic) interplay between fullerene species and the solvent medium, shed light on the factors determining the solvent quality of a nanoparticle solution, and, in particular, offer a practical pathway to foreseeing optimum fullerene design and fullerene-solvent interactions.

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“…While the correlation between spontaneous surface polarization and work function can be simply understood, their distinct functional dependencies on copolymer content suggest a complex evolution of the surface electronic structure. This provides a fascinating area for further experimental investigation and theoretical development, 34 with the potential to develop new methods to optimize IGs in a wide range of applications, such as ionic conductivity, creating the possibility of designing ideal electrolytes for batteries, supercapacitors, actuators, dye sensitized solar cells, and thermoelectrochemical cells.…”

Section: Acs Applied Energy Materialsmentioning

confidence: 99%

Spontaneous Ionic Polarization in Ammonia-Based Ionic Liquid

Kim

Yuan

Jang

et al. 2018

ACS Appl. Energy Mater.

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Ionic liquids and gels have attracted attention for a variety of energy storage applications, as well as for high-performance electrolytes for batteries and supercapacitors. Although the electronic structure of ionic electrolytes in these applications is of practical importance for device design and improved performance, the understanding of the electronic structure of ionic liquids and gels is still at an early stage. Here we report soft X-ray spectroscopic measurements of the surface electronic structure of a representative ammonia-based ionic gel (DEME-TFSI with PS-PMMA-PS copolymer). We observe that, near the outermost surface, the area of the anion peak (1s N– core level in TFSI) is relatively larger than that of the cation peak (N+ in DEME). This spontaneous ionic polarization of the electrolyte surface, which is absent for the pure ionic liquid without copolymer, can be directly tuned by the copolymer content in the ionic gel, and further results in a modulation in work function. These results shed new light on the control of surface electronic properties of ionic electrolytes, as well as a difference between their implementation in ionic liquids and gels.

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Strong electronic polarization of the C₆₀ fullerene by imidazolium-based ionic liquids: accurate insights from Born–Oppenheimer molecular dynamic simulations

Cited by 18 publications

References 38 publications

Numerical analysis of a hysteresis model in perovskite solar cells

Numerical analysis of a hysteresis model in perovskite solar cells

Solubility of C₆₀ and PCBM in Organic Solvents

Spontaneous Ionic Polarization in Ammonia-Based Ionic Liquid

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Strong electronic polarization of the C60 fullerene by imidazolium-based ionic liquids: accurate insights from Born–Oppenheimer molecular dynamic simulations

Cited by 18 publications

References 38 publications

Numerical analysis of a hysteresis model in perovskite solar cells

Numerical analysis of a hysteresis model in perovskite solar cells

Solubility of C60 and PCBM in Organic Solvents

Spontaneous Ionic Polarization in Ammonia-Based Ionic Liquid

Contact Info

Product

Resources

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Strong electronic polarization of the C₆₀ fullerene by imidazolium-based ionic liquids: accurate insights from Born–Oppenheimer molecular dynamic simulations

Solubility of C₆₀ and PCBM in Organic Solvents