Atomistic Molecular Modeling of Electric Field Poling of Nonlinear Optical Polymers

Leahy-Hoppa, Megan R.; French, Joseph A.; Cunningham, Paul D.; Hayden, L. Michael

doi:10.1007/1-4020-4850-5_11

Cited by 4 publications

(3 citation statements)

References 48 publications

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“…A more rigorous approach to the problem is to employ fully atomistic Monte Carlo or molecular dynamics calculations. − For chromophore/polymer composites, a weak interaction between chromophores and host polymer is predicted and demonstrated in simple coarse grained rigid body calculations , and with measurements of lattice dimensionality effects.…”

Section: Statistical Mechanics and Acentric Ordermentioning

confidence: 99%

Systematic Nanoengineering of Soft Matter Organic Electro-optic Materials

et al. 2010

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An overview of the development and utilization of organic electro-optic materials is presented with emphasis on the role played by quantum and statistical mechanical calculations in understanding critical structure/function relationships that have guided the improvement of such materials over the past two decades. This review concentrates largely on three classes of organic electro-optic materials prepared by electric field poling of materials near their glass transition temperature: (1) chromophore/ polymer composite materials, (2) dendrimers and polymers containing covalently incorporated chromophores, and (3) matrix-assisted-poling (MAP) materials where specific spatially anisotropic interactions enhance poling efficiency. In particular, the role of chromophore shape, restrictions on chromophore motion associated with covalent bonds, and lattice dimensionality effects are reviewed. The role of device design and auxiliary properties (optical loss, thermal stability, photochemical stability, processability) in influencing the utilization of organic electro-optic materials is also briefly reviewed.

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Section: Statistical Mechanics and Acentric Ordermentioning

confidence: 99%

Systematic Nanoengineering of Soft Matter Organic Electro-optic Materials

et al. 2010

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“…Interestingly, when the field was removed the sensitizers flipped back over with kinetics that were time-resolved. While extensive literature exists for electric field “poling” in polymers and liquid crystals − and supersonic beams, − to our knowledge this represents the first direct demonstration of molecular reorientation with electric fields at a semiconductor interface. Recombination of the injected electrons with the oxidized sensitizer was found to be much more rapid when the sensitizers were flipped.…”

Section: Introductionmentioning

confidence: 93%

Flipping Molecules over on TiO₂ Surfaces with Light and Electric Fields

Sampaio

Meyer

2019

J. Am. Chem. Soc.

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Light excitation of the sensitizer [Ru(NH3)5(eina)](PF6)2, where eina is ethyl isonicotinate, anchored to anatase TiO2 nanocrystallites interconnected in a mesoporous thin film and immersed in CH3CN resulted in spectroscopic changes consistent with both excited-state injection and sensitizer reorientation, termed flipping. When the light irradiation was removed, the sensitizers flipped back over. Such flipping was absent when the carboxylic acid derivative of the sensitizer was utilized or when SnO2/TiO2 core/shell materials were employed in place of TiO2. The flipping was attributed to the torque on the sensitizer in the electric field generated by the injected electrons. Pulsed light excitation was utilized to time-resolve flipping and charge recombination with this and the per-deuterated complex (ND3)5RuII(eina)|TiO2. In all cases, charge recombination was more rapid when the oxidized sensitizer was flipped over, behavior consistent with stronger electronic coupling. Kinetic isotope effects of 26.7 and 0.12 were determined for charge recombination and for flipping, respectively. Spectro-electrochemical measurements showed that thermal reduction of TiO2 with an applied potential also initiated flipping yet required much larger field strengths. The data show that the electric fields created at illuminated semiconductor interfaces are sufficient to reorientate molecules anchored to its surface.

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“…Fully atomistic Monte Carlo (MC) and molecular dynamics (MD) statistical mechanical methods [58][59][60][61] are useful for simulation of material properties but are too demanding of computational resources and time to be of general utility. Course graining of such methods, as illustrated in Figure 3, has permitted extension of these methods to complex polymer and dendrimer OEO materials [62][63][64][65].…”

Section: Materials Developmentmentioning

confidence: 99%

Theory-Guided Design of Organic Electro-Optic Materials and Devices

Dalton

Benight

2011

Polymers

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Integrated (multi-scale) quantum and statistical mechanical theoretical methods have guided the nano-engineering of controlled intermolecular electrostatic interactions for the dramatic improvement of acentric order and thus electro-optic activity of melt-processable organic polymer and dendrimer electro-optic materials. New measurement techniques have permitted quantitative determination of the molecular order parameters, lattice dimensionality, and nanoscale viscoelasticity properties of these new soft matter materials and have facilitated comparison of theoretically-predicted structures and thermodynamic properties with experimentally-defined structures and properties. New processing protocols have permitted further enhancement of material properties and have facilitated the fabrication of complex device structures. The integration of organic electro-optic materials into silicon photonic, plasmonic, and metamaterial device architectures has led to impressive new performance metrics for a variety of technological applications.

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Atomistic Molecular Modeling of Electric Field Poling of Nonlinear Optical Polymers

Cited by 4 publications

References 48 publications

Systematic Nanoengineering of Soft Matter Organic Electro-optic Materials

Systematic Nanoengineering of Soft Matter Organic Electro-optic Materials

Flipping Molecules over on TiO₂ Surfaces with Light and Electric Fields

Theory-Guided Design of Organic Electro-Optic Materials and Devices

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Atomistic Molecular Modeling of Electric Field Poling of Nonlinear Optical Polymers

Cited by 4 publications

References 48 publications

Systematic Nanoengineering of Soft Matter Organic Electro-optic Materials

Systematic Nanoengineering of Soft Matter Organic Electro-optic Materials

Flipping Molecules over on TiO2 Surfaces with Light and Electric Fields

Theory-Guided Design of Organic Electro-Optic Materials and Devices

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Product

Resources

About

Flipping Molecules over on TiO₂ Surfaces with Light and Electric Fields