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The adsorption of two different organic molecules cyanidin glucoside(C$_{21}$O$_{11}$H$_{20}$) and TA-St-CA on anatase (101) and (001) nanowireshave been investigated using the standard and the range separated hybriddensity functional theory calculations. The electronic structures and opticalspectra of resulting dye--nanowire combined systems show distinct features forthese types of photochromophores. The lowest unoccupied molecular orbital ofthe natural dye cyanidin glucoside is located below the conduction band of thesemiconductor while, in the case of TA-St-CA, it resonates with the statesinside the conduction band. The wide-bandgap anatase nanowires can befunctionalized for solar cells through electron-hole generation and subsequentcharge injection by these dye sensitizers. The intermolecular charge transfercharacter of Donor-$\pi$-Acceptor type dye TA-St-CA is substantially modifiedby its adsorption on TiO$_2$ surfaces. Cyanidin glucoside exhibits relativelystronger anchoring on the nanowires through its hydroxyl groups. The atomicstructures of dye--nanowire systems re-optimized with the inclusion ofnonlinear solvation effects showed that the binding strengths of both dyesremain moderate even in ionic solutions.

Anatase TiO$_2$ Nanowires Functionalized by Organic Sensitizers for Solar Cells : A Screened Coulomb Hybrid Density Functional Study