Abstract
The electronic and charge-transport properties of three organic semiconductor materials were theoretically investigated using density functional (DFT) theory based on the Marcus–Hush theory. The functionalization of 7,7,8,8-Tetracyanoquinodimethane, 1,4,5,8-Naphthalenetetracarboxylic dianhydride, and Perylene-3,4,9,10-tetracarboxylic dianhydride by electron donating groups (R = CH3, OCH3, and OH) increases the reorganization energies for hole and electron transfer (λ+ and λ−) due to additional contributions from the C–R bonds. Simultaneously, the electron affinity and ionization potential are reduced, except for the electron affinity of 4OH-TCNQ. The HOMO–LUMO energy gaps are also studied. Species with lower HOMO–LUMO gap are predicted to have higher carrier mobility and lower kinetic stability.
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.
