Development of multiscale simulator for dye-sensitized TiO2 nanoporous electrode based on quantum chemical calculation

Kei Ogiya, Chen Lv, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

Research output: Contribution to journalArticle

11 Citations (Scopus)


In this study, we have developed a novel multiscale simulator for a dye-sensitized TiO2 porous electrode. In the simulator, we can estimate the properties of the dye-sensitized TiO2 porous electrode using the three-dimensional mesoscopic structure model constructed on the basis of our original porous structure simulator. The microscopic physical properties of the materials were estimated by quantum chemistry calculation using a tight-binding quantum chemical molecular dynamics program. From the calculation results, we determined the absorption coefficient and the diffusion coefficient of excited carriers used in the macroscopic simulation for photoelectrode characteristics. By using this multiscale simulator, we will be able to determine the best electrode system efficiently.

Original languageEnglish
Pages (from-to)3010-3014
Number of pages5
JournalJapanese journal of applied physics
Issue number4 PART 2
Publication statusPublished - 2008 Apr 25


  • Dye-sensitized solar cells
  • Multiscale simulation
  • TiO photoelectrode
  • Tight-binding quantum chemical molecular dynamics

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

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