Accelerated discovery of lead-free organic-inorganic halide double perovskites for optoelectronics

Hybrid organohalide perovskites have emerged as one class of most promising semiconductor materials for the next-generation optoelectronics because of their exceptional properties, though the demand of lead-free perovskites is still a great challenge. Here we show that, by using high-throughput first-principles electronic structure calculations and efficient screening algorithm, we have generated the quantum data of about 2000 organic-inorganic double perovskites, and successfully uncovered about 40 promising lead-free candidate materials with promising materials properties for photovoltaic applications. This work paves the way to an accelerated design of novel halide double perovskites for optoelectronics.