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Expanded porphyrin-based (Hexaphyrins) sensitizers are promising due to theirexcellent light harvesting feature in dye-sensitized solar cell (DSSC). Wecalculated the low-lying excitations of expanded porphyrins (EPs) as hexaphyrinand core modified hexaphyrin structures using Time-Dependent Density FunctionalTheory. Our calculation showed the EPs (both hexaphyrin and core modifiedhexaphyrin) have broad range of absorption band suitable for harvesting thevisible and near infrared region of solar spectrum. All EPs studied heresatisfy the energy condition of singlet fission (SF). SF is the process inwhich the theoretical limit of Shockley-Quiesser (SQ) (33\%) can be overcome insingle junction solar cell. The non-linear optical properties like first hyperpolarizability $\beta$ and second order hyper polarizability $\gamma$ werecalculated using coupled perturbed Hartree-Fock approach. From the second orderNLO properties we carried out degenerate four wave mixing (DFWM) component($\gamma^{(2)}(-\omega;\omega,\omega,-\omega$)) and finally quadratic nonlinear refractive indices of these EPs are calculated. Calculation showed EPsare promising as organic dye for the opto-electronic applications and usefulfor high efficiency DSSC and also useful for potential NLO materials as theirhyper polarizabilities showed higher order non linearities.

Computational investigation on non-linear optical properties of hexaphyrin and core modified hexaphyrins