Rational modifications on ruthenium terpyridine sensitizers with large Jsc for dye-sensitized solar cells: combined DFT and relativistic TDDFT studies
Keyword(s):
A series of ruthenium sensitizers DX2–DX5 derived from a phosphine-coordinated ruthenium sensitizer DX1 for dye sensitized solar cells (DSSCs) were designed and calculated based on density functional theory (DFT) and relativistic time-dependent DFT calculations.
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