Charge transport parameters for carbon based nanohoops and donor–acceptor derivatives

Novel donor-acceptor conjugated organic molecules composed of central fluorene and phenothiazine units and aldehyde terminal groups have been designed and constructed via the Vilsmeier-Haack reaction. Optical properties of the resulting molecules were examined by UV-vis and fluorescence spectroscopies. The fluorescence spectra of the molecules in the solid state show strong emission peaks in the violet, blue, cyan and green light regions. Thus, the molecules are expected to be promising light-emitting materials for organic light-emitting diodes applications.

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Charge transport and optical properties of cross-conjugated organic molecules: A theoretical study

Organic Electronics ◽

10.1016/j.orgel.2014.04.025 ◽

2014 ◽

Vol 15 (7) ◽

pp. 1607-1623 ◽

Cited By ~ 12

Author(s):

R. Nithya ◽

K. Senthilkumar

Keyword(s):

Optical Properties ◽

Charge Transport ◽

Organic Molecules ◽

Theoretical Study ◽

Conjugated Organic Molecules

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Intrinsic charge transport of conjugated organic molecules in electromigrated nanogap junctions

Journal of Applied Physics ◽

10.1063/1.3578345 ◽

2011 ◽

Vol 109 (10) ◽

pp. 102419 ◽

Cited By ~ 18

Author(s):

Hyunwook Song ◽

Youngsang Kim ◽

Heejun Jeong ◽

Mark A. Reed ◽

Takhee Lee

Keyword(s):

Charge Transport ◽

Organic Molecules ◽

Conjugated Organic Molecules

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Machine Learning to Accelerate Screening for Marcus Reorganization Energies

10.26434/chemrxiv.14176655 ◽

2021 ◽

Author(s):

Omri Abaarbanel ◽

Geoffrey Hutchison

Keyword(s):

Machine Learning ◽

Charge Transport ◽

Density Functional ◽

Activation Barrier ◽

Reorganization Energy ◽

Transport Parameters ◽

Light Emitting Devices ◽

Wide Range ◽

Important Challenge ◽

Reorganization Energies

Understanding and predicting the charge transport properties of π-conjugated materials is an important challenge for designing new organic electronic applications, including solar cells, plastic transistors, light-emitting devices, and chemical sensors. A key component of the hopping mechanism of charge transfer in these materials is the Marcus reorganization energy, which serves as an activation barrier to hole or electron transfer. While modern density functional methods have proven to accurately predict trends in intramolecular reorganization energy, such calculations are computationally expensive. In this work, we outline active machine learning methods to predict computed intramolecular reorganization energies of a wide range of polythiophenes and their use towards screening new compounds with low internal reorganization energies. Our models have an overall root mean square error of ±0.113 eV, but a much smaller RMSE of only ±0.036 eV on the new screening set. Since the larger error derives from high-reorganization energy compounds, the new method is highly effective to screen for compounds with potentially efficient charge transport parameters.

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Machine Learning to Accelerate Screening for Marcus Reorganization Energies

10.26434/chemrxiv.14176655.v1 ◽

2021 ◽

Author(s):

Omri Abaarbanel ◽

Geoffrey Hutchison

Keyword(s):

Machine Learning ◽

Charge Transport ◽

Density Functional ◽

Activation Barrier ◽

Reorganization Energy ◽

Transport Parameters ◽

Light Emitting Devices ◽

Wide Range ◽

Important Challenge ◽

Reorganization Energies

Understanding and predicting the charge transport properties of π-conjugated materials is an important challenge for designing new organic electronic applications, including solar cells, plastic transistors, light-emitting devices, and chemical sensors. A key component of the hopping mechanism of charge transfer in these materials is the Marcus reorganization energy, which serves as an activation barrier to hole or electron transfer. While modern density functional methods have proven to accurately predict trends in intramolecular reorganization energy, such calculations are computationally expensive. In this work, we outline active machine learning methods to predict computed intramolecular reorganization energies of a wide range of polythiophenes and their use towards screening new compounds with low internal reorganization energies. Our models have an overall root mean square error of ±0.113 eV, but a much smaller RMSE of only ±0.036 eV on the new screening set. Since the larger error derives from high-reorganization energy compounds, the new method is highly effective to screen for compounds with potentially efficient charge transport parameters.

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Anisotropic charge transport in large single crystals of π-conjugated organic molecules

Nanoscale ◽

10.1039/c3nr05858a ◽

2014 ◽

Vol 6 (9) ◽

pp. 4774 ◽

Cited By ~ 26

Author(s):

Wael Hourani ◽

Khosrow Rahimi ◽

Ioan Botiz ◽

Felix Peter Vinzenz Koch ◽

Günter Reiter ◽

...

Keyword(s):

Charge Transport ◽

Single Crystals ◽

Organic Molecules ◽

Conjugated Organic Molecules

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Dipole moments of conjugated donor–acceptor substituted systems: calculations vs. experiments

RSC Advances ◽

10.1039/d0ra10182f ◽

2021 ◽

Vol 11 (2) ◽

pp. 934-945

Author(s):

Vladimir Lokshin ◽

Mark Sigalov ◽

Nina Larina ◽

Vladimir Khodorkovsky

Keyword(s):

Organic Molecules ◽

Dipole Moments ◽

High Accuracy ◽

Conjugated Organic Molecules ◽

B3lyp Functional ◽

Donor Acceptor

B3LYP functional can reproduce the experimental dipole moments of conjugated organic molecules with high accuracy.

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An investigation of the interrelationships between linear and nonlinear polarizabilities and bond-length alternation in conjugated organic molecules

Proceedings of the National Academy of Sciences ◽

10.1073/pnas.90.23.11297 ◽

1993 ◽

Vol 90 (23) ◽

pp. 11297-11301 ◽

Cited By ~ 150

Author(s):

C B Gorman ◽

S R Marder

Keyword(s):

Bond Length ◽

Organic Molecules ◽

Computational Method ◽

Bond Length Alternation ◽

Conjugated Molecules ◽

Conjugated Organic Molecules ◽

Alpha Beta ◽

Relationship Of ◽

The Relationship ◽

Observable Parameter

A computational method was devised to explore the relationship of charge separation, geometry, molecular dipole moment (mu), polarizability (alpha), and hyperpolariz-abilities (beta, gamma) in conjugated organic molecules. We show that bond-length alternation (the average difference in length between single and double bonds in the molecule) is a key structurally observable parameter that can be correlated with hyperpolarizabilities and is thus relevant to the optimization of molecules and materials. By using this method, the relationship of bond-length alternation, mu, alpha, beta, and gamma for linear conjugated molecules is illustrated, and those molecules with maximized alpha, beta, and gamma are described.

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