Triply nitrogen-doped carbazole dyes achieve the highest directional donor-to-acceptor charge transfer of 42.6% among tested heteroatom variants via pCCD analysis.
D–A–π–A based organic dyes for efficient DSSCs: A theoretical study on the role ofπ-spacer.Comput
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Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping on the $\pi$-Linker of Carbazole-Based Systems
Triply nitrogen-doped carbazole dyes achieve the highest directional donor-to-acceptor charge transfer of 42.6% among tested heteroatom variants via pCCD analysis.