title: Quantum chemistry study on absorption spectra, electronic and electrical properties of organic dye on anatase(001).
abstract: As the most reactive surface, the stoichiometric O-bridge terminated anatase(001) surface attracted considerable attentions in many application fields. The interfacial electron transfer in dye-sensitized anatase(001) plays a principal role in a variety of photoinduced reactions. In the present work, the UV-vis absorption spectrum of TiO2 bulk and different surface models were calculated by means of tight-binding quantum chemical molecular dynamics program "Colors-excite" for the first time. The thickness dependence on electronic and electrical properties of anatase(001) surface was achieved. The anatase(001) surface with a thickness of 1.0 nm shows excellent electronic and electrical properties. Moreover, the most suitable binding mode (dissociative adsorption) and absorption spectra of perylene with acrylic acid (PAA) on the optimum anatase(001) were investigated. A significant red-shift was observed from the UV-vis absorption spectrum of PAA/anatase(001) system. The red-shift occurring when PAA adsorbed on anatase(001) surface suggests that PAA/anatase(001) may be potential candidate for dye-sensitized solar cell. This study also proposed an effective computational tool "Colors-excite" to study of the electronic excitation properties for both molecular and periodic systems.
authors.affiliation: Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan.
authors.forename: Chen
authors.initials: C
authors.lastname: Lv
authors.forename: Kei
authors.initials: K
authors.lastname: Ogiyal
authors.forename: Ai
authors.initials: A
authors.lastname: Suzuki
authors.forename: Riadh
authors.initials: R
authors.lastname: Sahnoun
authors.forename: Michihisa
authors.initials: M
authors.lastname: Koyama
authors.forename: Hideyuki
authors.initials: H
authors.lastname: Tsuboi
authors.forename: Nozomu
authors.initials: N
authors.lastname: Hatakeyama
authors.forename: Akira
authors.initials: A
authors.lastname: Endou
authors.forename: Hiromitsu
authors.initials: H
authors.lastname: Takaba
authors.forename: Carlos A
authors.initials: CA
authors.lastname: Del Carpio
authors.forename: Ramesh C
authors.initials: RC
authors.lastname: Deka
authors.forename: Momoji
authors.initials: M
authors.lastname: Kubo
authors.forename: Akira
authors.initials: A
authors.lastname: Miyamoto