(640f) Computational Study of Perovskite Materials for Highly Efficient Optoelectronic Applications

Due to their superior photophysical properties, metal-halide perovskite (MHP) materials and their nanostructures are receiving great attention. MHPs have demonstrated not only dramatic improvements in photoelectric conversion efficiency, but also high external quantum efficiencies, promising the use of MHPs for solar-cells and light-emitting diodes (LEDs). For successful deployment of MHPs as next-generation optoelectronic applications, however, photophysical properties of MHP materials still need to be further optimized and improved. Toward this end, a fundamental understanding is becoming essential in order to interrelate compositions, structural phases, material stability, and photo-dynamics of MHPs. We thus perform state-of-the-art first-principles-based simulations to unveil complicated relationships among material properties, which will be outlined in this talk. We anticipate that our computational studies will provide theoretical and mechanistic guidelines to develop highly efficient and stable MHP materials for optoelectronic applications.