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Ferroelectric $\pi$-stacked molecular wires for solar cell applications aretheoretically designed, in such a way that their energy gaps fall withinvisible and infrared range of the Sun radiation. Band engineering is tailoredby a modification of the number of the aromatic rings and via a choice of thenumber and kind of the dipole groups. The electronic structures of molecularwires and the chemical character of the electron-hole pair are analyzed withinthe density functional theory (DFT) framework and the hybrid DFT approach bymeans of the B3LYP scheme. Moreover, it is found that one of the advantageousproperties of these systems - namely the separate-path electron and holetransport - reported earlier, still holds for the larger molecules, due to thedipole selection rules for the electron-hole generation, which do not allow thelowest optical transitions between the states localized at the same part of themolecule.

Ferroelectric $\pi$-stacks of molecules with the energy gaps in the sunlight range