Toward high-performance terahertz-region liquid crystals: Computational modeling of fused ring nematic and discotic mesogens

Kenneth L. Marshall; Baris E. Ugur; William Scullin

doi:10.1117/12.2594958

1 August 2021 Toward high-performance terahertz-region liquid crystals: Computational modeling of fused ring nematic and discotic mesogens

Kenneth L. Marshall, Baris E. Ugur, William Scullin

Author Affiliations +

Proceedings Volume 11807, Liquid Crystals XXV; 118070J (2021) https://doi.org/10.1117/12.2594958
Event: SPIE Organic Photonics + Electronics, 2021, San Diego, California, United States

Abstract

Computational methods based on Density Functional Theory (DFT) are valuable for making pre-synthesis predictions of specific molecular structural elements in liquid crystals materials that will result in enhanced performance for terahertz (THz) region applications. Our previous DFT modeling efforts demonstrated that a two-fold improvement in THz-region birefringence (Δn) over existing materials is possible by utilizing design elements that favor high π electron delocalization, low molar mass, and electromagnetic asymmetry. In this work, we apply these design principles to examine the potential of mesogens with extended polarizable electron-rich structures, such as fused-ring nematics and discotics, as high-performance materials for THz-region applications.

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Kenneth L. Marshall, Baris E. Ugur, and William Scullin "Toward high-performance terahertz-region liquid crystals: Computational modeling of fused ring nematic and discotic mesogens", Proc. SPIE 11807, Liquid Crystals XXV, 118070J (1 August 2021); https://doi.org/10.1117/12.2594958

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