Abstract
We model the one- and two-photon excitations of polythiophene (PT) in terms of interacting π-electrons and a charge-density-wave (CDW) ground state due to S atoms. The Pariser-Parr-Pople (PPP) model for π-electrons is modified for a CDW ground state, with all additional Coulomb interactions leading to a site-energy difference of 2f between the α and β carbons along the PT backbone. The polyene (e=0) ordering of the one- and two-photon excitations is reversed in nT oligomers with increasing e and standard hydrocarbon parameters, with e=1.8 eV obtained from 2T and 3T data. The magnitude of e is consistent with atomic charges obtained semiempirically and rationalizes two-photon PT spectra and fluorescence, which indicate S 1 to be one-photon allowed
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.
