High-throughput Design of Lead-free Organic-inorganic Lead Halide Semiconductors Beyond Perovskites

Organic-inorganic lead halide perovskites (including 2D hybrid perovskites) show great promise in optoelectronic applications such as light-emitting diodes and solar energy conversion. However, the poor stability and toxicity of lead halide perovskites severely limit their large-scale applications. In this talk, I am going to present our high-throughput design strategy of lead- free hybrid halide semiconductors with robust materials stability and desired material properties beyond perovskites. On the basis of 24 prototype structures that include perovskite and non-perovskite structures and several typical organic cations, a comprehensive quantum materials repository that contains 4507 hypothetical hybrid compounds was built using large-scale first-principles calculations. After a high-throughput screening of this repository, we have rapidly identified 23 candidates for light-emitting diodes and 13 candidates for solar energy conversion.