Materials discovery of stable and non-toxic halide perovskite materials for high-efficiency solar cells

This data file accompanies the publication by Jacobs, R., Luo, G. and Morgan, D. "Materials discovery of stable and non-toxic halide perovskite materials for high-efficiency solar cells" Advanced Functional Materials (2019).It contains a set of 1845 halide perovskite materials simulated using Density Functional Theory. Materials are sorted based on their calculated stability, GGA-level bandgaps, predicted HSE bandgaps (calculated using a scaling relationship between HSE and GGA bandgaps for a large set of halide perovskite materials), calculated HSE bandgaps and calculated single junction photovoltaic efficiency. Materials are down-selected to isolate the set of most promising new halide perovskites for non-toxic, stable, highly efficient materials for application in perovskite-based solar cells. We also list materials that may be promising for silicon-perovskite tandem cells and quantum dot-based devices.