Boron Subphthalocyanine Based Molecular Triad Systems for the Capture of Solar Energy

In this study a number of chromophores based on boron subphthalocyanines are investigated for use in the future design of organic photovoltaic devices based on molecular triad systems. The computational study is performed at the TD-DFT CAM-B3LYP/6-311G(d) level of theory. The absorption spectra of these chromophores are simulated using TD-DFT and compared to experimental results. All investigated chromophores absorb light in the visible range and thus are suitable for absorption of sunlight in solar cell applications. On the basis of energy-level alignments, suitable combinations of moieties for a molecular triad system are proposed. The molecular triads will be used in future work as the functional part of organic photovoltaic devices, where the chromophore will be used both to absorb the incoming solar radiation and to increase the distance between the separated charges on donor and acceptor units to increase the lifetime of the charge-separated state.