Abstract
Perylene based metal-free organic sensitizers in the dye sensitized solar cells are computed through density functional theory (DFT) and time-dependent density functional theory (TD-DFT) for the ground state and excited state geometries using B3LYP/6–311G(d,p) basis set. In this present investigation, 2,5-dip-tolylperylene is chosen as electron donor, phenylthiophene as π-spacer, and eight acceptors, named as A1-A8 which have various blends of lengths and functional groups contiguous to the carboxyl acid group. Accordingly, A1-A8 sensitizers are systematically analyzed with the aid of various parameters, which includes light-harvesting ability, molecular orbital energy levels, electron injection and regeneration, ultraviolet-visible absorption spectrum, natural bond orbital analysis, and non-linear optical properties.
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