Computer-aided synthesis of cost-effective perovskite crystals: an emerging alternative to silicon solar cells

Abstract

One of the ways that scientists and engineers have come up to harness solar power is by inventing photovoltaics. Perovskite, which is one of the most promising materials for solar cell fabrication, has gained much attention in recent years due to its exceptional increase in performance. However, the most challenging issue that has been prevalent is the stability of perovskite solar cells. Perovskite crystal has a general formula of ABX3, where A and B are cations, and X is an anion. The Goldschmidt’s tolerance factor and the octahedral tolerance factor are the stability criteria that have to be satisfied by a crystal, for it to be considered a perovskite. Also, there are different combinations of site-A cations, site-B cations, and site-X anions that can give rise to a perovskite crystal. There is, therefore, the need to synthesize perovskite crystals which satisfy these tolerance factors to guarantee stability at a minimum bearable cost. In this paper, we present an optimization problem, where we formulate an objective function to determine site-A cation, site-B cation, and site-X anion that minimize the cost of perovskite crystal synthesis subject to the octahedral and Goldschmidt’s tolerance factors to assure stability. We further present three case studies based on this optimization approach. The results indicate that the optimal perovskite crystal structure is ammonium–magnesium–formate with a cost of 0.1784 ($/g), while the percentage variation in cost from the first-best combination to the second-best is 19.24%. Optimal selection of ions using computational tools for computer-aided synthesis of perovskite solar cells