A comprehensive DFT study reveals the microscopic essence of sensitization differences among newly designed dye sensitizers for DSSCs by regulating π-linkers with different degrees of conjugation.
Employing a 2-phenylfuro[2,3-b]quinoxaline scaffold as a fluorophore, and phenyl, biphenyl, anthracene and benzothiadiazole as π-linkers, Ph-dFQ, bPh-dFQ, ADN-dFQ and Bth-dFQ were constructed, along with BIZ-FQ with a benzimidazole unit, to screen suitable blue emitters.
The arrangement of nitrogen atoms within the heterocyclic core can modulate the charge transfer characteristics of triphenylamine derivatives employed as hole transport materials for perovskite solar cells.
Different molecular design strategies including introduction of a second donor or a change in π linker units.
Exchange interactions, g-values, and fine-structure splitting in the multi-spin excited states of anthracene radical-linked π-conjugated spin systems are calculated by DFT method. Dependence on radical species, π-topology, and linker are revealed.