Effect of donor length on electronic structures and charge transport polarity for DTDPP-based D-A copolymers: a computational study based on a super-exchange model
文献类型：期刊论文
| 作者 | He, Feifei1; Cheng, Changli1; Geng, Hua2; Yi, Yuanping3; Shuai, Zhigang1 |
| 刊名 | JOURNAL OF MATERIALS CHEMISTRY A
 |
| 出版日期 | 2018-07-07 |
| 卷号 | 6期号:25页码:11985-11993 |
| ISSN号 | 2050-7488 |
| DOI | 10.1039/c8ta02175a |
| 英文摘要 | With the number of thiophene units increasing from 1 to 5 for dithiophenyldiketopyrrolopyrrole-(n-thiophene) (DTDPP-nT) polymers, we found that their band gap increases and their bandwidth narrows from first-principles computations; their transport polarity changes from n-type (n = 1, 2, 3) to ambipolar (n = 4) and finally to p-type (n = 5). The electronic structures and transport polarity can be understood from an intra-chain super-exchange (SE) mechanism. For different donor lengths, the SE model changed from sandwich-type (n = 1-4) to staggered-type (n = 5). As for n = 1-4, the charge transport polarity is determined with the relative magnitude of polarized LUMO and HOMO energy differences of the fragment (DTDPP/nT). In contrast, DTDPP-5T reveals p-type transport polarity due to the staggered-type SE mechanism. In addition, inter-chain coupling and band edge shift also contribute to the conversion of transport polarity. |
| 语种 | 英语 |
| WOS记录号 | WOS:000436516700041 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/41916]  |
| 专题 | 化学研究所_有机固体实验室 |
| 通讯作者 | Geng, Hua; Shuai, Zhigang |
| 作者单位 | 1.Tsinghua Univ, Dept Chem, MOE Key Lab Organ OptoElect & Mol Engn, Beijing 100084, Peoples R China 2.Capital Normal Univ, Dept Chem, Beijing 100048, Peoples R China 3.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, CAS Key Lab Organ Solids, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | He, Feifei,Cheng, Changli,Geng, Hua,et al. Effect of donor length on electronic structures and charge transport polarity for DTDPP-based D-A copolymers: a computational study based on a super-exchange model[J]. JOURNAL OF MATERIALS CHEMISTRY A,2018,6(25):11985-11993. |
| APA | He, Feifei,Cheng, Changli,Geng, Hua,Yi, Yuanping,&Shuai, Zhigang.(2018).Effect of donor length on electronic structures and charge transport polarity for DTDPP-based D-A copolymers: a computational study based on a super-exchange model.JOURNAL OF MATERIALS CHEMISTRY A,6(25),11985-11993. |
| MLA | He, Feifei,et al."Effect of donor length on electronic structures and charge transport polarity for DTDPP-based D-A copolymers: a computational study based on a super-exchange model".JOURNAL OF MATERIALS CHEMISTRY A 6.25(2018):11985-11993. |
入库方式： OAI收割
来源：化学研究所
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