Organic electro-optic (OEO) materials have a wide-array of applications, such as optoelectronics, optical data processing, and telecommunications. OEO materials made from charge-transfer chromophores have the potential to improve the speed of optical data processing drastically compared to inorganic electro-optic materials. To improve these materials, further research into the electronic structure of coupled chromophores is necessary to understand and manipulate bulk properties. We aim to develop an understanding of the impact of orientation and packing of chromophores on the linear and non-linear optical properties, including the excitation energies, dipoles, and polarizabilities. The hyperpolarizability, the second order polarizability, characterizes the non-linear optical properties of these chromophores. Using density functional theory (DFT), we will compute the hyperpolarizability of OEO chromophores for monomers, dimers in different orientations and separations, and disordered tetramers to further understand their electronic properties. We will compare the hyperpolarizability using two methods: Coupled-Perturbed Hartree-Fock and the Two-State Model based on perturbation theory and a truncation of the sum-over-states. The long-term goal of our project is to extend the Two-State Model to calculate hyperpolarizabilities of many chromophores, leading to better bulk understanding of the electro-optics of these materials.

Towards more accurate models of organic electro-optic materials: Computing the hyperpolarizabilities of dimer and tetramer charge-transfer chromophores

253rd National Meeting (2017)

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