2014/07/04 by Hatice Unal, Hatice Ünal, Deniz Gunceler +5 · 3 citations
Chemistry · Energy · Engineering · Physics and Astronomy · #Acceptor #Adsorption #Advanced Photocatalysis Techniques #Anatase #Band gap #Chemical physics #Chemistry #Computational chemistry #Condensed matter physics #Density functional theory #Gas Sensing Nanomaterials and Sensors #Materials science #Nanotechnology #Nanowire #Optoelectronics #Organic chemistry #Photocatalysis #Photochemistry #Physical chemistry #Semiconductor #TiO2 Photocatalysis and Solar Cells #cond-mat.mes-hall #physics.chem-ph
paper · pdf · doi:10.1021/jp507899c
published in The Journal of Physical Chemistry C 118(42), 24776-24783 (American Chemical Society) · 8 pages, 4 figures, and 1 table
arxiv created 2014/07/04 · openalex publication_date 2014/09/30 · arxiv updated 2014/12/03 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
The adsorption of organic molecules coumarin and the donor-π-acceptor type tetrahydroquinoline (C2-1) on anatase (101) and (001) nanowires has been investigated using screened Coulomb hybrid density functional theory calculations. Simple coumarin core forms a single bond with the TiO 2 . C2-1 exhibits a bidentate mode giving rise to much stronger adsorption energies on the nanowire surface. Nonlinear solvation effects on the binding characteristics of the dye chromophores on the nanowire facets have also been examined. These two dye sensitizers show different electronic charge distributions for the highest occupied and the lowest unoccupied molecular states. We studied the electronic structures in terms of the positions of the band edges and adsorbate-related gap states and their effect on the absorption spectra of the dye–nanowire combined systems. These findings were interpreted and discussed from the viewpoint of better light harvesting and charge separation as well as in relation to more efficient charge carrier injection into the semiconductor nanowire.