First principle investigation of new metal-free organic dye molecular for DSSCs: effects of π-conjugated groups

Based on 1-phenylpyrrolidine (PT) dye, six new metal-free organic molecules S1–S6, containing PT as donor (D) connected through different linkages (π) and cyanoacrylic acid acceptor (A), were designed studied for dye sensitised solar cells (DSSCs). In this paper, D-π-A system of S1–S6 was investigated by quantum chemical calculations to inspect the optical absorption properties photovoltaic (PV) parameters. particular, there are applied three long-range corrected (LC) functionals, such B3PW91, CAM-B3LYP ωB97XD with time-dependent DFT (TD-DFT) calculation systematically investigate peak in dye. From calculated results, functional a good match Therefore, molecules’ spectra have been computed using CAM-B3LYP/6-31+G(d) theory. The conductor-like polarisable continuum model (C-PCM) results show that precise attained solvent effect included excited state geometries. frontier molecular orbitals (FMOs) HOMOs LUMOs energies derivatives confirm positive regeneration electron injection processes. outcomes display benzo[c][1,2,5]thiadizole (S4) benzo[c][1,2,5]oxadizole (S5) most suitable spacers D A, owing longer peaks revealing red-shifted absorption.