Searching Stable Perovskite Solar Cell Materials Using Materials Genome Techniques and High-Throughput Calculations

Su-Huai Wei*

Beijing Computational Science Research Center, Beijing, 100193, China

ABSTRACT: The solar cells based on the emerging organic-inorganic hybrid halide perovskite is progressing rapidly in the last decade, but the commercialization of the perovskite solar cells still faces significant challenges. The major issues are the poor long-term stability and toxicity. In light of this, materials design and screening of novel stable perovskites is becoming an important research direction. In contrast to conventional trail-and-error processes, materials genome techniques and high-throughput calculations have been prevalently applied in this area and accelerated materials discovery. In this talk, I will present a review that summarizes our recent progress in this field, mainly focusing on four classes of perovskites including AM²⁺X₃ halide single perovskites, AM⁴⁺Y₃ chalcogenide single perovskites, A₂M⁺M³⁺X₆ halide double perovskites and A₂M³⁺M⁵⁺Y₆ chalcogenide double perovskites. The stability, electronic, optical, and defect properties of these materials in terms of their applications as solar cell absorbers are discussed.

Keywords: Perovskite solar cells; Materials genome techniques; High-throughput calculations