气候变化领域集成服务门户(CCPortal): High-throughput computational design of organic-inorganic hybrid halide semiconductors beyond perovskites for optoelectronics

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DOI	10.1039/c9ee01371g
	High-throughput computational design of organic-inorganic hybrid halide semiconductors beyond perovskites for optoelectronics
	Li Y.; Yang K.
发表日期	2019
ISSN	17545692
起始页码	2233
结束页码	2243
卷号	12 期号:7
英文摘要	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. © The Royal Society of Chemistry 2019.
英文关键词	Calculations; Energy conversion; Functional materials; Lead compounds; Perovskite; Semiconductor diodes; Solar energy; Structural design; Computational design; First-principles calculation; High throughput screening; Large-scale applications; Optoelectronic applications; Organic-inorganic hybrid; Perovskite structures; Prototype structures; organic-inorganic materials; design method; electrode; inorganic compound; ion; perovskite; solar power; toxicity
语种	英语
来源期刊	Energy & Environmental Science
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/189862
作者单位	Department of NanoEngineering, University of California San Diego, 9500 Gilman Drive, San Diego, CA 92093-0448, United States; Program of Materials Science and Engineering, University of California San Diego, San Diego, CA 92093-0418, United States; Center for Memory and Recording Research, University of California San Diego, San Diego, CA 92093-0401, United States
推荐引用方式 GB/T 7714	Li Y.,Yang K.. High-throughput computational design of organic-inorganic hybrid halide semiconductors beyond perovskites for optoelectronics[J],2019,12(7).
APA	Li Y.,&Yang K..(2019).High-throughput computational design of organic-inorganic hybrid halide semiconductors beyond perovskites for optoelectronics.Energy & Environmental Science,12(7).
MLA	Li Y.,et al."High-throughput computational design of organic-inorganic hybrid halide semiconductors beyond perovskites for optoelectronics".Energy & Environmental Science 12.7(2019).