Abstract:Macrocyclic dyes such as phthalocyanine and porphyrin molecules are modeled on (1010) wurzite surfaces using the DFT and molecular dynamics approaches. It is found that the single dye anchored on the wurtzite surface stabilizes in an inclined geometry with its core facing the surface at a tilting angle of ca 60∘. The tilting of the dye relative to the crystal surface has a dual effect on the charge transfer from a chromophore to the semiconductor. Increasing the tilting angle leads to a stronger coupling betwe… Show more
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