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Meeting 2020 TMS Annual Meeting & Exhibition
Symposium Algorithm Development in Materials Science and Engineering
Presentation Title High-throughput Computational Design of Organic-inorganic Hybrid Halide Semiconductors Beyond Perovskites
Author(s) Kesong Yang, Yuheng Li
On-Site Speaker (Planned) Kesong Yang
Abstract Scope Organic–inorganic lead halide 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. Here we show a high-throughput design 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 cell. Our work demonstrates a new avenue to design novel organic–inorganic functional materials by exploring a great variety of prototype structures. It is important to highlight that this approach is transformative to the discovery of other types of functional materials.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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