Issue 25, 2024

Regulating the thermoelectric power factor of donor–acceptor copolymers by heavy chalcogen substitution: a first-principles study

Abstract

The impact of heavy chalcogens with different sizes on the thermoelectric (TE) transport properties of polymers is still unclear. By replacing S with Se and Te, the effects of heavy chalcogens on TE transport properties along the intra-chain direction of PzDPP-based donor–acceptor (D–A) copolymers were investigated using first-principles calculations. The results show that the introduction of heavy chalcogens helps further weaken the D–A character of the copolymers, which can promote electron delocalization over the entire backbone, thereby improving the n-type doping efficiency. Besides, heavy chalcogens can reduce the effective mass and enhance the super-exchange coupling of holes and electrons. However, they have the opposite effect on the hole and electron scattering intensity, which increases the relaxation time of electrons significantly but decreases that of holes slightly. Finally, the substitution of Te can remarkably improve the n-type power factor, while introducing Se can enhance both n-type and p-type power factors. Our work reveals that the incorporation of heavy chalcogens is an effective strategy to improve the n-type TE transport properties of organic copolymers.

Graphical abstract: Regulating the thermoelectric power factor of donor–acceptor copolymers by heavy chalcogen substitution: a first-principles study

Supplementary files

Article information

Article type
Paper
Submitted
22 Nov 2023
Accepted
29 Dec 2023
First published
02 Jan 2024

J. Mater. Chem. A, 2024,12, 15036-15043

Regulating the thermoelectric power factor of donor–acceptor copolymers by heavy chalcogen substitution: a first-principles study

Y. Wang, Y. Wei, W. Hao, H. Li, S. Li, J. Zhu and W. Fang, J. Mater. Chem. A, 2024, 12, 15036 DOI: 10.1039/D3TA07199E

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements