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 effective materials descriptors, we are able to uncover a series of promising lead-free hybrid organic-inorganic halide compounds with promising materials properties for photovoltaic applications. This work paves the way to an accelerated design of novel halide materials beyond perovskite for optoelectronics.<br/>

High-throughput computational design of lead-free organic-inorganic halide compounds for optoelectronics

2019 Spring National Meeting

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