Dye adsorbates BrPDI, BrGly, and BrAsp on anatase TiO2(001) for dye-sensitized solar cell applications

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2009-07-01

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Cakir, D.
GÜLSEREN, Oğuz
METE, ERSEN
Ellialtıoğlu, Süleyman Şinasi

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Using the first-principles plane-wave pseudopotential method within density functional theory, we systematically investigated the interaction of perylenediimide (PDI)-based dye compounds (BrPDI, BrGly, and BrAsp) with both unreconstructed (UR) and reconstructed (RC) anatase TiO2(001) surfaces. All dye molecules form strong chemical bonds with surface in the most favorable adsorption structures. In UR-BrGly, RC-BrGly, and RC-BrAsp cases, we have observed that highest occupied molecular orbital and lowest unoccupied molecular orbital levels of molecules appear within band gap and conduction-band region, respectively. Moreover, we have obtained a gap narrowing upon adsorption of BrPDI on the RC surface. Because of the reduction in effective band gap of surface-dye system and possibly achieving the visible-light activity, these results are valuable for photovoltaic and photocatalytic applications. We have also considered the effects of hydration of surface to the binding of BrPDI. It has been found that the binding energy drops significantly for the completely hydrated surfaces.

Subject Keywords

Electronic, Optical and Magnetic Materials, Condensed Matter Physics

URI

https://hdl.handle.net/11511/57989

Journal

PHYSICAL REVIEW B

DOI

https://doi.org/10.1103/physrevb.80.035431

Collections

Graduate School of Natural and Applied Sciences, Article

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Citation Formats

D. Cakir, O. GÜLSEREN, E. METE, and S. Ş. Ellialtıoğlu, “Dye adsorbates BrPDI, BrGly, and BrAsp on anatase TiO2(001) for dye-sensitized solar cell applications,” PHYSICAL REVIEW B, pp. 0–0, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57989.