EXCITON BINDING ENERGY OF ELECTRONIC POLYMERS: A FIRST PRINCIPLES STUDY
文献类型：期刊论文
| 作者 | Zhu, Lingyun; Yi, Yuanping; Chen, Liping; Shuai, Zhigang |
| 刊名 | JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000262622600005 |
| 出版者 | WORLD SCIENTIFIC PUBL CO PTE LTD |
| 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. |
入库方式： OAI收割
来源：化学研究所
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