Organic light-emitting diodes: theoretical understanding of highly efficient materials and development of computational methodology

	Organic light-emitting diodes: theoretical understanding of highly efficient materials and development of computational methodology
	Shuai, Zhigang 1,2; Peng, Qian 2
刊名	NATIONAL SCIENCE REVIEW
	2017-03-01
卷号	4 期号:2 页码:224-239
关键词	Excited-state Theory Organic Electroluminescence Spin Statistics Quantum Efficiency Vibration Correlation Function
英文摘要	Theoretical understanding of organic light-emitting diodes started from the quest to the nature of the primary excitation in organic molecular and polymeric materials. We found the electron correlation strength, bond-length alternation as well as the conjugation extent have strong influences on the orderings of the lowest lying excited states through the first application of density matrix renormalization group theory to quantum chemistry. The electro-injected free carriers (with spin 1/2) can form both singlet and triplet bound states. We found that the singlet exciton formation ratio can exceed the conventional 25% spin statistics limit. We proposed a vibration correlation function formalism to evaluate the excited-state decay rates, which is shown to not only give reasonable estimations for the quantum efficiency but also a quantitative account for the aggregation-induced emission (AIE). It is suggested to unravel the AIE mechanism through resonance Raman spectroscopy.
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/39061]
专题	化学研究所_有机固体实验室
作者单位	1.Tsinghua Univ, Dept Chem, MOE Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Inst Chem, CAS Key Lab Organ Solids, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Shuai, Zhigang,Peng, Qian. Organic light-emitting diodes: theoretical understanding of highly efficient materials and development of computational methodology[J]. NATIONAL SCIENCE REVIEW,2017,4(2):224-239.
APA	Shuai, Zhigang,&Peng, Qian.(2017).Organic light-emitting diodes: theoretical understanding of highly efficient materials and development of computational methodology.NATIONAL SCIENCE REVIEW,4(2),224-239.
MLA	Shuai, Zhigang,et al."Organic light-emitting diodes: theoretical understanding of highly efficient materials and development of computational methodology".NATIONAL SCIENCE REVIEW 4.2(2017):224-239.