Perovskite Solar Absorbers: Materials by Design

Abstract

Abstract Solar‐cell materials with a tetrahedral diamond structure and its derived structures (i.e., zinc blende and chalcopyrite) are the most successful family of materials, with power conversion efficiencies exceeding 20%. Recent breakthroughs based on lead halide perovskites have inspired intensive research on low‐cost photovoltaics beyond diamond‐structured materials. While research has focused on addressing the key challenges faced by lead halide perovskites, that is, the stability and toxicity issues, it is of greater interest to develop perovskites into a new family of solar‐cell materials. Here, the recent efforts toward this goal are reviewed. The focus is on computational materials design, including single, double, 2D, and nonhalide perovskites and perovskite‐like materials. Meanwhile, related experiments are also reviewed with a hope that such this will help identify potential issues as well as enlightening ideas to achieve further computation‐driven materials discovery.