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Issue 7, 2019
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High-throughput computational design of organic–inorganic hybrid halide semiconductors beyond perovskites for optoelectronics

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Abstract

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 energy conversion. Our work demonstrates a new avenue to design novel organic–inorganic functional materials by exploring a great variety of prototype structures.

Graphical abstract: High-throughput computational design of organic–inorganic hybrid halide semiconductors beyond perovskites for optoelectronics

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Publication details

The article was received on 29 Apr 2019, accepted on 16 May 2019 and first published on 22 May 2019


Article type: Paper
DOI: 10.1039/C9EE01371G
Energy Environ. Sci., 2019,12, 2233-2243

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    High-throughput computational design of organic–inorganic hybrid halide semiconductors beyond perovskites for optoelectronics

    Y. Li and K. Yang, Energy Environ. Sci., 2019, 12, 2233
    DOI: 10.1039/C9EE01371G

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