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

A combination of natural betanidin (Bd) or decarboxylated betanidin (dBd) dyes possessing efficient carboxylic anchoring groups with synthetic dye L0 containing strong electron donor triphenylamine moiety has been engineered on purpose to improve the dye’s optoelectronic properties for DSSCs application. Novel complex D–π–A organic dyes, L0–Bd and L0–dBd with structural isomers, have been designed via esterification reactions. The DFT/B3LYP5/6-31G(d,p) approach is used in computations of geometry, vibrational spectra and thermodynamic characteristics of complexes; the TD–DFT method – for optoelectronic properties. Due to the combination, broader coverage of the solar spectrum with greater light-harvesting efficiency of the designed sensitisers was achieved compared to individual dyes. The dye complexes′ attachment to the TiO 2  cluster was simulated in terms of the different possible adsorption modes; binding energies and electronic spectra of the dye@TiO 2  systems were computed, and electron density distributions over frontier molecular orbitals were analysed.

Designed complexes based on betanidin and L0 Dyes for DSSCs: thermodynamic and optoelectronic properties from DFT study