Theoretical study on the electronic and molecular properties of ground and excited states of ethylenedioxythiophene and styrenesulphonic acid

Govindasamy Agalya, Chen Lv, Xiaojing Wang, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

研究成果: Conference article査読

15 被引用数 (Scopus)

抄録

Poly(3,4-ethylenedioxythiophene) (PEDOT) doped with poly(4- styrenesulphonate) (PSS) has been widely used in light-emitting devices as hole transport layer and in photovoltaic devices as hole-collecting layer. In the present study, various quantum chemical calculations were carried out for the investigation of low-lying excited states of ethylenedioxythiophene (EDOT), and styrenesulphonic acid. The lowest adiabatic transition energies were calculated using configuration interaction singles method. The time-dependent density functional theory was also applied for the calculation of the vertical excitation energies. Differential self-consistent-field-based density functional theory method is well known to show good performance for the geometry of excited state and hence it was also applied to study of the first singlet excited state. In addition to the calculation of the monomer, the electronic properties of PEDOT were calculated by periodic density functional theory method and the result is in good agreement with the experimental observation.

本文言語English
ページ(範囲)195-198
ページ数4
ジャーナルApplied Surface Science
244
1-4
DOI
出版ステータスPublished - 2005 5 15
イベント12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
継続期間: 2004 6 212004 6 25

ASJC Scopus subject areas

  • 化学 (全般)
  • 凝縮系物理学
  • 物理学および天文学(全般)
  • 表面および界面
  • 表面、皮膜および薄膜

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