Jump to main content
Jump to site search


Effect of Donor Length on the Electronic Structures and Charge Transport Polarity for DTDPP-based D-A Copolymers: a Computational Study Based on Super-Exchange Model

Abstract

ABSTRACT: With the number of thiophene units increasing from 1 to 5 for dithiophenyldiketopyrrolopyrrole-(n-thiophene) (DTDPP-nT) polymers, we found that the band gap increases and the bandwidth narrows from first-principles computations, the 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 understood from intra-chain super-exchange (SE) mechanism. For different donor lengths, 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 by the relative magnitude of polarized LUMO and HOMO energy difference for fragment (DTDPP/nT). In contrast, DTDPP-5T reveal p-type transport polarity due to staggered-type SE mechanism. In addition, the inter-chain coupling and band edge shift also contribute to the conversion of transport polarity. Continuous tuning of electronic structures and charge transport polarity will contribute to obtain varieties of polarity materials so as to application in organic optoelectronics devices.

Back to tab navigation

Supplementary files

Publication details

The article was received on 08 Mar 2018, accepted on 17 May 2018 and first published on 17 May 2018


Article type: Paper
DOI: 10.1039/C8TA02175A
Citation: J. Mater. Chem. A, 2018, Accepted Manuscript
  •   Request permissions

    Effect of Donor Length on the Electronic Structures and Charge Transport Polarity for DTDPP-based D-A Copolymers: a Computational Study Based on Super-Exchange Model

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

Search articles by author

Spotlight

Advertisements