Evolution of the electronic structure of cyclic polythiophene upon bipolaron doping

1996/05/15 by D. Giri, Giri, D., K. Kundu +1
Engineering · Materials Science · Physics and Astronomy · #Condensed Matter (cond-mat) #Conducting polymers and applications #FOS: Physical sciences #Molecular Junctions and Nanostructures #Organic Electronics and Photovoltaics #cond-mat

paper · pdf · doi:10.48550/arxiv.cond-mat/9605093

10 pages, REVTEX file (4 figures available on request)

arxiv created 1996/05/15 · openalex publication_date 1996/05/15 · arxiv updated 2009/11/30 · openalex created_date 2019/06/27 · openalex updated_date 2026/07/28

Abstract

Electronic structures of undoped and doped cyclic polythiophene (PT) are studied using modified σ-bond compressibility model. Cyclic PT doped with odd number of bipolarons creates an aromatic polyene backbone containing (4n+2) π-electrons and the system is driven towards the quinoid form. Consequently, we find an insulator-metal transition for dopant concentration ≥ 14 mol % and a ∼ 0.8 eV redshift in Fermi energy at 30 mol%. For even number of bipolarons, we propose here that the form having two singly occupied degenerate orbitals will be stable in a sufficiently large cyclic PT.

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