English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The adsorption of organic molecules coumarin and the donor-$\pi$-acceptortype tetrahydroquinoline (C2-1) on anatase (101) and (001) nanowires have beeninvestigated using screened Coulomb hybrid density functional theorycalculations. While coumarin forms single bond with the nanowire surface, C2-1additionally exhibits bidentate mode giving rise to much stronger adsorptionenergies. Nonlinear solvation effects on the binding characteristics of the dyechromophores on the nanowire facets have also been examined. These two dyesensitizers show different electronic charge distributions for the highestoccupied and the lowest unoccupied molecular states. We studied the electronicstructures in terms of the positions of the band edges and adsorbate relatedband gap states and their effect on the absorption spectra of the dye-nanowirecombined systems. These findings were interpreted and discussed from the viewpoint of better light harvesting and charge separation as well as in relationto more efficient charge carrier injection into the semiconductor nanowire.

Range separated hybrid density functional study of organic dye sensitizers on anatase TiO$_2$ nanowires