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Title: Anatase TiO{sub 2} nanowires functionalized by organic sensitizers for solar cells: A screened Coulomb hybrid density functional study

The adsorption of two different organic molecules cyanidin glucoside (C{sub 21}O{sub 11}H{sub 20}) and TA-St-CA on anatase (101) and (001) nanowires has been investigated using the standard and the range separated hybrid density functional theory calculations. The electronic structures and optical spectra of resulting dye–nanowire combined systems show distinct features for these types of photochromophores. The lowest unoccupied molecular orbital of the natural dye cyanidin glucoside is located below the conduction band of the semiconductor while, in the case of TA-St-CA, it resonates with the states inside the conduction band. The wide-bandgap anatase nanowires can be functionalized for solar cells through electron-hole generation and subsequent charge injection by these dye sensitizers. The intermolecular charge transfer character of Donor-π-Acceptor type dye TA-St-CA is substantially modified by its adsorption on TiO{sub 2} surfaces. Cyanidin glucoside exhibits relatively stronger anchoring on the nanowires through its hydroxyl groups. The atomic structures of dye–nanowire systems re-optimized with the inclusion of nonlinear solvation effects showed that the binding strengths of both dyes remain moderate even in ionic solutions.
Authors:
;  [1] ;  [2] ;  [3] ;  [4]
  1. Deparment of Physics, Balikesir University, Balikesir 10145 (Turkey)
  2. Deparment of Physics, Cornell University, Ithaca, New York 14853 (United States)
  3. Department of Physics, Bilkent University, Ankara 06800 (Turkey)
  4. Basic Sciences, TED University, Ankara 06420 (Turkey)
Publication Date:
OSTI Identifier:
22492941
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 19; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ADSORPTION; DENSITY FUNCTIONAL METHOD; DYES; ELECTRONIC STRUCTURE; MOLECULAR ORBITAL METHOD; NANOWIRES; SEMICONDUCTOR MATERIALS; SENSITIZERS; SOLAR CELLS; SURFACES; TITANIUM OXIDES