Electronic structures of halogenated polysilanes

H. Motoyama, Kyozaburo Takeda, K. Shiraishi

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    12 Citations (Scopus)

    Abstract

    The electronic structures of halogenated polysilanes (PSi), whose side chains are replaced by halogen (X) atoms, have been theoretically investigated based on the first-principles calculations. It was found that non-bonding (n) electrons localizing at the X atom produce an important orbital mixing with the σ valence electrons delocalized in the direction of the PSi skeleton (σ-n mixing). This σ-n mixing splits the top of the valence bands, and creates unoccupied states in the band gap. This valence-band-splitting effectively narrows the band gap to the visible range, and the unoccupied state in the band gap has the potential to be an electron acceptor. Moreover, we also investigated several replacement patterns as well as the kind of replaced halogen species (X=F, Cl, Br, I). The dispersion and energy position of the unoccupied state(s) can be artificially tuned by these chemical modifications. Thus, halogenation can change PSi into optoelectronic polymers with visible photoluminescence.

    Original languageEnglish
    Title of host publicationMaterials Research Society Symposium - Proceedings
    EditorsA. Polman, S. Coffa, R. Soref
    PublisherMRS
    Pages385-390
    Number of pages6
    Volume486
    Publication statusPublished - 1998
    EventProceedings of the 1997 MRS Symposium - Boston, MA, USA
    Duration: 1997 Dec 11997 Dec 3

    Other

    OtherProceedings of the 1997 MRS Symposium
    CityBoston, MA, USA
    Period97/12/197/12/3

    Fingerprint

    Polysilanes
    Electronic structure
    Energy gap
    Halogens
    Valence bands
    Electrons
    Halogenation
    Atoms
    Chemical modification
    Optoelectronic devices
    Photoluminescence
    Polymers

    ASJC Scopus subject areas

    • Electronic, Optical and Magnetic Materials

    Cite this

    Motoyama, H., Takeda, K., & Shiraishi, K. (1998). Electronic structures of halogenated polysilanes. In A. Polman, S. Coffa, & R. Soref (Eds.), Materials Research Society Symposium - Proceedings (Vol. 486, pp. 385-390). MRS.

    Electronic structures of halogenated polysilanes. / Motoyama, H.; Takeda, Kyozaburo; Shiraishi, K.

    Materials Research Society Symposium - Proceedings. ed. / A. Polman; S. Coffa; R. Soref. Vol. 486 MRS, 1998. p. 385-390.

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Motoyama, H, Takeda, K & Shiraishi, K 1998, Electronic structures of halogenated polysilanes. in A Polman, S Coffa & R Soref (eds), Materials Research Society Symposium - Proceedings. vol. 486, MRS, pp. 385-390, Proceedings of the 1997 MRS Symposium, Boston, MA, USA, 97/12/1.
    Motoyama H, Takeda K, Shiraishi K. Electronic structures of halogenated polysilanes. In Polman A, Coffa S, Soref R, editors, Materials Research Society Symposium - Proceedings. Vol. 486. MRS. 1998. p. 385-390
    Motoyama, H. ; Takeda, Kyozaburo ; Shiraishi, K. / Electronic structures of halogenated polysilanes. Materials Research Society Symposium - Proceedings. editor / A. Polman ; S. Coffa ; R. Soref. Vol. 486 MRS, 1998. pp. 385-390
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