EXCITON BINDING ENERGY OF ELECTRONIC POLYMERS: A FIRST PRINCIPLES STUDY

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	EXCITON BINDING ENERGY OF ELECTRONIC POLYMERS: A FIRST PRINCIPLES STUDY
	Zhu, Lingyun; Yi, Yuanping; Chen, Liping; Shuai, Zhigang
刊名	JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
	2008-08-01
卷号	7 期号:4 页码:517-530
关键词	Exciton Binding Energy Time-dependent Density Functional Theory Semiconducting Conjugated Polymers
ISSN号	0219-6336
英文摘要	Exciton binding energy (E(b)) is a key factor for the polymer electronics as well as for the fundamental polymer physics, which has been controversial since long time. Light-emitting polymer requires a large E(b) so that the charge recombination dominates. But, the photovoltaic polymers need small E(b) to allow efficient charge separation. First-principles Density Functional Theory (DFT) is employed to calculate E(b) for polydiacetylene (PDA), trans-polyacetylene (PA), polythiophene (PT), poly(2,5-thienylenevinylene) (PTV), and poly(p-phenylene vinylene) (PPV). We find that the hybrid B3LYP, B972, PBE1PBE, and B1B95 functionals with 20-25% amount of exact HF exchange can give reasonable results and predict E(b) is around 0.1-0.6 eV for these pi-conjugated polymers.
语种	英语
出版者	WORLD SCIENTIFIC PUBL CO PTE LTD
WOS记录号	WOS:000262622600005
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/63799]
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, Key Lab Organ Solids, BNLMS, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Zhu, Lingyun,Yi, Yuanping,Chen, Liping,et al. EXCITON BINDING ENERGY OF ELECTRONIC POLYMERS: A FIRST PRINCIPLES STUDY[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2008,7(4):517-530.
APA	Zhu, Lingyun,Yi, Yuanping,Chen, Liping,&Shuai, Zhigang.(2008).EXCITON BINDING ENERGY OF ELECTRONIC POLYMERS: A FIRST PRINCIPLES STUDY.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,7(4),517-530.
MLA	Zhu, Lingyun,et al."EXCITON BINDING ENERGY OF ELECTRONIC POLYMERS: A FIRST PRINCIPLES STUDY".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 7.4(2008):517-530.