ICCAS OpenIR
EXCITON BINDING ENERGY OF ELECTRONIC POLYMERS: A FIRST PRINCIPLES STUDY
Zhu, Lingyun; Yi, Yuanping; Chen, Liping; Shuai, Zhigang
2008-08-01
Source PublicationJOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
ISSN0219-6336
Volume7Issue:4Pages:517-530
AbstractExciton 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.
KeywordExciton Binding Energy Time-dependent Density Functional Theory Semiconducting Conjugated Polymers
Indexed BySCI
Language英语
WOS IDWOS:000262622600005
PublisherWORLD SCIENTIFIC PUBL CO PTE LTD
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/63800
Collection中国科学院化学研究所
Corresponding AuthorShuai, Zhigang
AffiliationChinese Acad Sci, Inst Chem, Key Lab Organ Solids, BNLMS, Beijing 100190, Peoples R China
Recommended Citation
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhu, Lingyun]'s Articles
[Yi, Yuanping]'s Articles
[Chen, Liping]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhu, Lingyun]'s Articles
[Yi, Yuanping]'s Articles
[Chen, Liping]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhu, Lingyun]'s Articles
[Yi, Yuanping]'s Articles
[Chen, Liping]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.