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Systematic density functional theory (DFT) and time-dependent DFT calculations on the geometry, electronic structure, absorption, and nonlinear optical (NLO) properties of experimentally synthesized organic sensitizers LCn (n = 1–3) used in dyes-sensitized solar cells (DSSCs) were performed to disclose the important influences of the planar triphenylamine donor and the extended π-linker on the DSSCs...
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