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We designed a series of double donor organic dyes based on experimentally synthesized dye  WD8 , and further investigated their electronic structure, stability of the dye/TiO 2  (101) systems, density of states (DOS) and absorption spectra using density functional theory (DFT).

rsc advances

Density functional theory design of double donor dyes and electron transfer on dye/TiO<sub>2</sub>(101) composite systems for dye-sensitized solar cells

Density functional theory design of double donor dyes and electron transfer on dye/TiO2(101) composite systems for dye-sensitized solar cells

Density functional theory design of double donor dyes and electron transfer on dye/TiO₂(101) composite systems for dye-sensitized solar cells