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

Research output: Contribution to journalConference articlepeer-review

14 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)195-198
Number of pages4
JournalApplied Surface Science
Volume244
Issue number1-4
DOIs
Publication statusPublished - 2005 May 15
Event12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
Duration: 2004 Jun 212004 Jun 25

Keywords

  • Conducting polymer
  • Configuration interaction singles
  • Differential self-consistent-field-based density functional theory
  • Excited state
  • Periodic density functional theory
  • Time-dependent density functional theory
  • Transition energy

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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