Spectral Signature of Intrachain and Interchain Polarons in Donor-Acceptor Copolymers
文献类型：期刊论文
| 作者 | Jiang Yuqian1; Xu Haihua2; Zhao Ni2; Peng Qian3; Shuai Zhigang1 |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2014-02-15 |
| 卷号 | 72期号:2页码:201-207 |
| 关键词 | Donor-acceptor Copolymer Polaron Charge Transport Absorption Spectrum Computation |
| ISSN号 | 0567-7351 |
| DOI | 10.6023/A13121289 |
| 英文摘要 | The charge transport mechanism in donor-acceptor conjugated copolymers has attracted significant attention in last few years due to the remarkable photovoltaic effects. Different from homopolymers, the donor-acceptor interaction makes the localization of electrons in copolymers more complicated. Polaron is the elementary excitation in polymer for charge transport, which can be detected by optical spectrum. Recently, poly(N-alkyl diketopyrrolo-pyrrole dithienylthieno-[3,2-b]-thiophene) [poly(DPP-DTT)] has shown great performance in organic field effect transistor, of which the hole mobility reached 10.5 cm(2)/(V.s). There existed experimental evidence that the charge transport occurs in a single chain in some copolymer systems, while the optical spectra of poly(DPP-DTT) film indicated the existences of intrachain polaron and interchain polaron. we present here computational study on the optical signatures of the intrachain and interchain polarons, shedding light in clarifying the transport mechanism in poly(DPP-DTT). Based on four possible intermolecular stacking models, we used the long-range corrected density functional theory to calculate the absorption spectra. DTT-DPP-DTT was identified as the appropriate model to describe the single-chain hole and electron polarons as well as exciton in poly(DPP-DTT). We then built up four two-chain models with two DTT-DPP-DTT in different packing modes and applied the site-energy corrected method to compute the charge transfer integral between two-chains to identify the packing structure for generating interchain polarons. It was found that when DPP in one chain is in face to DPP or thieno-[3,2-b]-thiophene unit in another chain, both hole and electron interchain polaron can be generated due to the large intermolecular electron integral. The theoretical absorptions of interchain polaron are in good agreement with experiment. Therefore, the theoretical results prove the coexistence of 1D poloran and 2D polarons with different packing structures, and demonstrate that 1D and 2D charge transports are proceeding simultaneously in poly(DPP-DTT), while the interchain transport is largely affected by the packing structure. |
| 语种 | 英语 |
| WOS记录号 | WOS:000333500600006 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/50817]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Jiang Yuqian |
| 作者单位 | 1.Tsinghua Univ, Dept Chem, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China 2.Chinese Univ Hong Kong, Dept Elect Engn, Hong Kong, Hong Kong, Peoples R China 3.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Key Lab Organ Solids, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Jiang Yuqian,Xu Haihua,Zhao Ni,et al. Spectral Signature of Intrachain and Interchain Polarons in Donor-Acceptor Copolymers[J]. ACTA CHIMICA SINICA,2014,72(2):201-207. |
| APA | Jiang Yuqian,Xu Haihua,Zhao Ni,Peng Qian,&Shuai Zhigang.(2014).Spectral Signature of Intrachain and Interchain Polarons in Donor-Acceptor Copolymers.ACTA CHIMICA SINICA,72(2),201-207. |
| MLA | Jiang Yuqian,et al."Spectral Signature of Intrachain and Interchain Polarons in Donor-Acceptor Copolymers".ACTA CHIMICA SINICA 72.2(2014):201-207. |
入库方式： OAI收割
来源：化学研究所
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