Computational Exploration of Perovskite-Inspired ABX₃ Structures for Inorganic Solar Harvesting Materials

In the last decade, hybrid organic-inorganic perovskites (HOIPs) have shown remarkable potential in enhancing the efficiency of solar cells. However, their practical application has been hindered by issues related to instability, primarily stemming from their inherent vulnerability to humidity and heat. To overcome the instability, which may originate from their organic components, the development of fully inorganic perovskites with comparable performance could be the solution for next-generation solar-cell materials. In our research, we explore all known ABX₃ inorganic compounds obtained from structure databases in search of novel materials for solar energy harvesting. Driving inspiration from the perovskite structure, which offers several advantages in photovoltaic properties, we systematically screen and classify materials featuring the connectivity information between octahedra composing the structures. Consequently, we have successfully classified the target structures in terms of dimensionality and porosity. To predict the photovoltaic performance of those perovskite-inspired structures, we conduct high-throughput screening, taking into account critical factors such as band gaps, optical absorbance, effective masses, synthesizability, and defect tolerance. As a result, we propose several new candidate materials for fully inorganic photovoltaic absorbers. Additionally, we analyze the overall trends in photovoltaic properties across the various structural types within our classification. We anticipate that this talk will offer valuable insights for discovering and designing new inorganic solar-cell absorbers from an expanded material pool.