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

• Published in: RSC advances Vol. 12; no. 29; pp. 18578 - 18584
• Main Authors: Fernandes, Marcelo, Wrasse, Ernesto Osvaldo, Caio Junji Kawata Koyama, Florian Steffen Günther, Coutinho, Douglas José
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 22.06.2022; The Royal Society of Chemistry
• Subjects: Chemistry; Degradation; Density functional theory; Electronic properties; Energy gap; Molecular orbitals; Organic materials; Oxygen; Potential energy

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...