Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 25, 2018
Previous Article Next Article

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

Author affiliations

Abstract

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.

Graphical abstract: 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

Back to tab navigation

Supplementary files

Article information


Submitted
08 Mar 2018
Accepted
17 May 2018
First published
17 May 2018

J. Mater. Chem. A, 2018,6, 11985-11993
Article type
Paper

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

F. He, C. Cheng, H. Geng, Y. Yi and Z. Shuai, J. Mater. Chem. A, 2018, 6, 11985
DOI: 10.1039/C8TA02175A

Social activity

Search articles by author

Spotlight

Advertisements