title: Electronic structures of one-dimensional poly-fused selenophene radical cations: density functional theory study.
abstract: Hybrid density functional theory (DFT) calculations have been carried out for neutral and radical cation species of a fused selenophene oligomer, denoted by Se(n), wherenrepresents the number of selenophene rings in the oligomer, to elucidate the electronic structures at ground and low-lying excited states. A polymer of fused selenophene was also investigated using one-dimensional periodic boundary conditions (PBC) for comparison. It was found that the reorganization energy of a radical cation of Se(n) from a vertical hole trapping point to its relaxed structure is significantly small. Also, the reorganization energy decreased gradually with increasingn, indicating that Se(n) has an effective intramolecular hole transport property. It was found that the radical cation species of Se(n) has a low-energy band in the near-IR region, which is strongly correlated to hole conductivity. The relationship between the electronic states and intramolecular hole conductivity was discussed on the basis of theoretical calculations.
authors.affiliation: Department of Electronic Science and Engineering, Kyoto University, Kyoto 615-8510, Japan; Venture Business Laboratory, Kyoto University, Kyoto 606-8501, Japan.
authors.forename: Hiroshi
authors.initials: H
authors.lastname: Kawabata
authors.affiliation: Venture Business Laboratory, Kyoto University, Kyoto 606-8501, Japan; Present address: National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba, Ibaraki, 305-8565, Japan.
authors.forename: Shigekazu
authors.initials: S
authors.lastname: Ohmori
authors.affiliation: Department of Electronic Science and Engineering, Kyoto University, Kyoto 615-8510, Japan; Venture Business Laboratory, Kyoto University, Kyoto 606-8501, Japan.
authors.forename: Kazumi
authors.initials: K
authors.lastname: Matsushige
authors.affiliation: Division of Molecular Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 0608628, Japan.
authors.forename: Hiroto
authors.initials: H
authors.lastname: Tachikawa
keywords: DFT; PBC; conjugated oligomer; fused selenophene; molecular design