Computational Design of Double Perovskites for Photovoltaic Applications

In the past decade, solar cells based on halide perovskite compounds (ABX3) have emerged as a promising, rapidly developing research area. Given the extensive compositional and structural flexibility of perovskites, many classes of perovskite-derived compounds have yet to be explored. Computation is a valuable tool for screening this vast parameter space for promising candidate photovoltaic materials. In order to keep elemental identities and electron counts similar to existing perovskite photovoltaics while reducing their lead content, we focus on ordered halide double perovskites (ABB’X3) in which Pb2+ occupies the B site. We use density functional theory (DFT) calculations to study the energetic stability and electronic properties of these compounds, with a variety of elements at the A, B’, and X sites. To identify promising candidate materials for photovoltaic applications, we compare the energies of these compounds to competing elemental configurations