Screening for sustainable and lead-free perovskite halide absorbers - A database collecting insight from electronic-structure calculations

To cover future green energy needs, new absorber materials must augment silicon in the established photovoltaic (PV) technology. (Hybrid) perovskites emerged as materials for this purpose, but are often plagued by long-term stability issues and contain elements that are critical with respect to health or material availability. Identifying stable materials, which reach equally high PV performance as the best of their class and do not contain any critical element, remains vital. This quest requires material research, fabrication and optimization of devices, and assessing upscaling and industrialization, all while taking material sustainability into account. Material screening is efficiently treated by high-throughput electronic-structure calculations. However, available data sets are very heterogeneous. This hinders comparability and limits the insight gained. An in-depth discussion of material criticality is missing in nearly all such studies. We intend to overcome this bottleneck by curating the available data from computational high-throughput studies. We structure and filter these data sets with respect to i) calculated stability and electronic properties, ii) criticality assessment, and iii) target device. The created data base is a tool that facilitates the design of the next generation of PV devices.