气候变化领域集成服务门户(CCPortal): Singlet fission molecules among known compounds: Finding a few needles in a haystack

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DOI	10.1039/c9ee01508f
	Singlet fission molecules among known compounds: Finding a few needles in a haystack
	Padula D.; Omar Ö.H.; Nematiaram T.; Troisi A.
发表日期	2019
ISSN	17545692
起始页码	2412
结束页码	2416
卷号	12 期号:8
英文摘要	A large set of candidates for singlet fission, one of the most promising processes able to improve the efficiency of solar cells, are identified by screening a database of known molecular materials. The screening was carried out through a procedure exploiting quantum chemical calculations of excited state energies, carefully calibrated against a substantial set of experimental data. We identified ∼200 potential singlet fission molecules, the vast majority of which were not known as singlet fission materials. The molecules identified could be grouped into chemical families, enabling the design of further singlet fission materials using the hits as lead compounds for further exploration. Many of the discovered materials do not follow the current design rules used to develop singlet fission materials, illustrating at the same time the power of the screening approach and the need for developing new design principles. © The Royal Society of Chemistry 2019.
英文关键词	Excited states; Lead compounds; Molecules; Quantum chemistry; Quantum theory; Chemical family; Design Principles; Design rules; Excited-state energy; Molecular materials; Quantum chemical calculations; Screening approaches; Singlet fission; chemical compound; energy efficiency; experimental study; molecular analysis; quantum mechanics
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/189844
作者单位	Department of Chemistry, University of Liverpool, Liverpool, L69 7ZD, United Kingdom
推荐引用方式 GB/T 7714	Padula D.,Omar Ö.H.,Nematiaram T.,et al. Singlet fission molecules among known compounds: Finding a few needles in a haystack[J],2019,12(8).
APA	Padula D.,Omar Ö.H.,Nematiaram T.,&Troisi A..(2019).Singlet fission molecules among known compounds: Finding a few needles in a haystack.Energy & Environmental Science,12(8).
MLA	Padula D.,et al."Singlet fission molecules among known compounds: Finding a few needles in a haystack".Energy & Environmental Science 12.8(2019).