Abstract
We used first-principles calculations to investigate the hole mobility of metal-containing poly(phenylene ethynylene) insulated molecular wires. The metal–organic bond effects were considered using ruthenium(II) porphyrin–pyridyl and platinum(II) acetylide as the organometallic moieties. We found that high hole mobility can be achieved even when the metal–organic dπ–pπ interaction is weak. The weak metal–organic interaction reduces the structural deformation that accompanies hole hopping and compensates the reduced conjugation inside the molecular wire. Our results suggest a new principle for the design of functionalized metallopolymers with high carrier mobilities.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
