TD-DFT calculations of the excited states of metalloporphyrins relevant to organic solar photovoltaic cells

Abstract

The molecular orbital energies and symmetries, electronic state energies and symmetries, and orbital compositions and oscillator strengths for one-photon radiative transitions up to an energy of 4 eV have been calculated by DFT and TD-DFT methods for 15 d0 and d10 metalloporphyrins. Data for both singlet and triplet excited states are reported and used to identify potential candidates for use as photon upconverters by homomolecular triplet–triplet annihilation.