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 Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

We have calculated several low-lying Charge Transfer (CT) excited-stateenergies for four non-covalently bound dyads composed of a sulfonated-ZnPccoupled to C60. Our results show that the di- and tri-sulfonated systems yielda CT state as the lowest-energy excited state in the system. In contrast, anenergy re-ordering for the tetra-sulfonated ZnPc system leads to localexcitations lying lower in energy than the CT state, displaying a possibledeactivation pathway obstructing charge separation. Since several differentdonor-acceptor relative orientations may co-exist at an organic heterojunction,we compare the energetics of a few low-lying CT states for the end-on geometryof a di-sulfonated system to its co-facial orientation counterpart. Thecalculated CT excitation energies are larger for the end-on orientation incomparison to the co-facial structure by ~1.5 eV, which results principallyfrom a substantial decrease in exciton binding energy in going from theco-facial to the end-on orientation. Furthermore, changes in relativedonor-acceptor orientation have a larger impact on the CT energies than changesin donor-acceptor distance. TDDFT calculations on the various sulfonated ZnPcdonor molecules show a significant splitting of the Q-band for only one of thefour donor systems. Our present calculations, in line with previousexperimental studies, show that the systematic variation of chemical functionalgroups is a promising avenue for the substituent-level tuning of variousphysical properties of organic semiconductors.

Substituent-level Tuning of Frontier Orbital Energy Levels in Phthalocyanine/C60 Donor-Acceptor Charge Transfer Pairs