Computational modeling and design of liquid crystal materials for applications in the terahertz regime

Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT) are powerful tools for modeling the physical and optical properties of liquid crystals (LC’s). These computational methods have been shown to be equally effective for predicting the polarizability anisotropy and birefringence (Δe) of LC’s in the terahertz (THz) regime. This work describes a series of nematic and chiral nematic LC’s designed using molecular structural elements (e.g., perfluorination) expected to enhance performance in THz regime applications. TDDFT calculations employing Gaussian 09 with B3LYP, along with the Vuks equation, were used to predict the magnitude of Δe in the THz region for these materials as a function of terminal group perfluorination.