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

In this work, we report theoretical analysis on the geometries and optoelectronic properties of a family of ambipolar donor-acceptor-donor (D-A-D) as new conjugated compounds based on hexaazatriphenylene (HAT) derivatives synthesized by Rafael Juarezet al.. The theoretical ground-state geometry and electronic structure of the studied molecules were investigated by the density functional theory DFT-B3LYP/6-31G(d).The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), gap energies and the open-circuit voltage (Voc) of the studied compounds are calculated and discussed. The obtained results show that these compounds can be used in organic photovoltaic devices as an active layer for organic solar cell.

mediterranean journal of chemistry

Theoretical investigation on the optoelectronic properties of non-centrosymmetric Dâ€“Aâ€“D hexaazatriphenylene derivatives for photovoltaic applications