Most commercial photovoltaic materials are based on doped silicon and reach power conversion efficiencies of ca. 20%, whereas the current cost/power ratio is estimated at €0.5/Watt peak under standard test conditions of 1000 W m-2 solar irradiance and 298 K cell temperature. Although multijunction and thin-film cells (e.g. GaAs) have reached efficiencies up to 45% in laboratory scale, the high cost and toxicity issues of the incorporated materials inhibit further exploitation. Alternatively, 3rd generation technologies such as dye-sensitised solar cells and perovskite solar cells have recently received great attention as they are made of molecular materials in solution chemistry. Our research group focuses on exploratory synthesis of halide perovskites (e.g.
(CH3)3SPbI3) that may be incorporated as light absorbers or hole transporters in these solar cells. Apart from the synthesis, structural and optoelectronic characterization of the materials, computational methods (DFT, molecular simulations, machine learning) are also used to elucidate their structure-properties relations.
