(181d) Calculation of Optical Properties of Molecular Dyes Using Time-Dependent Density Functional Theory (TD-DFT) and Development of Quantitative Structure-Property Relationships (QSPR)

Optical polarizers play an important role in liquid crystal display (LCD) and organic light emitting diode (OLED) technologies. There has been an increasing demand for new polarizing films with innovative structure and reduced film thickness (e.g., thin coatable polarizers) for applications in mobile devices, high-end TVs, gaming, among others. High performance dye molecules with large dichroic ratios have been long sought after as they are key for achieving high polarization efficiencies in a coatable polarizer. Other optical properties, such as birefringence, are also crucial for the performance of polarizers in LCD and OLED devices. Birefringent materials are currently used to modify the polarization state of light passing through it, which allows observing different contrasts depending on viewing angle.

In this presentation, TD-DFT methods will be proposed as a valuable tool for the accurate calculation of optical properties of molecular dyes. The methodology used for the calculation of birefringence will be explained in detail and the methodology used to develop a QSPR for dichroic ratios of dyes as a function of molecular descriptors will also be presented.