Issue 29, 2022, Issue in Progress

Unrevealing the interaction between O2 molecules and poly(3-hexylthiophene-2,5-diyl) (P3HT)

Abstract

Stability of π-conjugated organic materials remains a critical issue for applications in which these materials and devices based on them are exposed to ambient conditions. Particularly, the initial steps of the reversible and irreversible degradation by molecular oxygen exposure are still not fully explored. Here we present a theoretical study using density functional theory (DFT) to investigate the oxygen effects on the electronic properties of poly(3-hexylthiophene-2,5-diyl) (P3HT). Our results show that trap-states are introduced in the energy gap between the highest occupied and the lowest unoccupied molecular orbitals by the O2 molecule and both singlet and triplet states can be formed irrespectively of the existence of chain defects. A crossing between the potential energy surfaces of singlet and triplet states was observed for smaller distances of the oxygen molecule to the nearest thiophene ring, which was identified as being the first step towards irreversible degradation.

Graphical abstract: Unrevealing the interaction between O2 molecules and poly(3-hexylthiophene-2,5-diyl) (P3HT)

Supplementary files

Article information

Article type
Paper
Submitted
10 May 2022
Accepted
14 Jun 2022
First published
23 Jun 2022
This article is Open Access
Creative Commons BY license

RSC Adv., 2022,12, 18578-18584

Unrevealing the interaction between O2 molecules and poly(3-hexylthiophene-2,5-diyl) (P3HT)

M. Fernandes, E. O. Wrasse, C. J. Kawata Koyama, F. S. Günther and D. J. Coutinho, RSC Adv., 2022, 12, 18578 DOI: 10.1039/D2RA02969C

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements