Using Time-Dependent Density Functional Theory (TDDFT) in the Design and Development of Near-IR Dopants for Liquid Crystal Device Applications
Conference
·
· Liquid Crystals XI
OSTI ID:921547
- Laboratory for Laser Energetics, Uiversity of Rochetser, Rochester, NY
Computational chemistry provides unprecedented opportunities to predict the properties of new materials prior to synthesis. One such important property for optics and photonics applications is optical absorbance. The capability to accurately predict, prior to synthesis, the spectroscopic properties of a series of materials as a function of molecular structure would be an extremely powerful tool in the design and development of new liquid crystal materials, dyes, and dopants intended for use in devices for advanced optics and photonics applications. We have applied time-dependent density function theory (TDDFT) calculations for the first time in the prediction of the absorbance spectra of a series of nickel dithiolene near-infrared (IR) dye complexes with a wide variety of terminal functional groups that are designed to enhance their solubility and stability in liquid crystal host mixtures. The TDDFT method was used to compute the excited-state energies of an existing series of nickel dithiolenes with bulk solvent effects taken into account. Excellent agreement between the theoretical and experimental absorbance maxima was achieved for 18 known dyes with an exceptionally low mean absolute error of 0.033 eV.
- Research Organization:
- Laboratory for Laser Energetics, University of Rochester
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- FC52-92SF19460
- OSTI ID:
- 921547
- Report Number(s):
- DOE/SF/19460-791; 2007-33; 1762
- Conference Information:
- Journal Name: Liquid Crystals XI Journal Volume: 6654
- Country of Publication:
- United States
- Language:
- English
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