Singlet-triplet splittings and their relevance to the spin-dependent exciton formation in light-emitting polymers: An EOM/CCSD study

doi:10.1021/jp0652998

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	Singlet-triplet splittings and their relevance to the spin-dependent exciton formation in light-emitting polymers: An EOM/CCSD study
	Chen, Liping; Zhu, Lingyun; Shuai, Zhigang
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2006-12-21
卷号	110 期号:50 页码:13349-13354
ISSN号	1089-5639
DOI	10.1021/jp0652998
英文摘要	By employing the coupled-cluster equation of motion method (EOM/CCSD) for excited-state structures, we have investigated the structure dependence of the singlet and triplet exciton splittings, through extensive calculations for polythiophene (PT), poly(3,4-ethylenedioxythiophene) (PEDOT), poly(thienylenevinylene) (PTV), polyparaphenylene vinylene (PPV), MEHPPV, polyparaphenylene ethylene (PPE), polyfluorene (PFO), and ladder-type polyparaphenylene (mLPPP). The results for the polymer are extrapolated through computations for the oligomers with increasing length. Recent investigations have been quite controversial about whether the internal quantum efficiency of electroluminescence could be higher than the 25% spin statistics limit or not in polymeric materials. Using a simple relationship between the exciton formation rate and the excitation energy level, we have discussed the material-dependent ratios of singlet and triplet exciton formation, which are in good agreement with the magnetic-field resonance detected transient spectroscopy measurement by Wohlgenannt et al. for a series of electronic polymers. This provides another piece of evidence to support the view that the internal quantum efficiency for conjugated polymers can exceed the 25% limit.
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000242826600014
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/58927]
专题	中国科学院化学研究所
通讯作者	Shuai, Zhigang
作者单位	Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Chen, Liping,Zhu, Lingyun,Shuai, Zhigang. Singlet-triplet splittings and their relevance to the spin-dependent exciton formation in light-emitting polymers: An EOM/CCSD study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2006,110(50):13349-13354.
APA	Chen, Liping,Zhu, Lingyun,&Shuai, Zhigang.(2006).Singlet-triplet splittings and their relevance to the spin-dependent exciton formation in light-emitting polymers: An EOM/CCSD study.JOURNAL OF PHYSICAL CHEMISTRY A,110(50),13349-13354.
MLA	Chen, Liping,et al."Singlet-triplet splittings and their relevance to the spin-dependent exciton formation in light-emitting polymers: An EOM/CCSD study".JOURNAL OF PHYSICAL CHEMISTRY A 110.50(2006):13349-13354.