A novel and facile hydrothermal route is reported for preparing the phthalocyanine supported on nitrogen and chlorine doped carbon dots ([email protected]/Cl-CDs) with extraordinary stability in water. Two types of [email protected]/Cl-CDs are synthesized using green carbon, nitrogen, and chlorine sources. Using N/Cl-CDs to support phthalocyanines led to high stability of these phthalocyanines in water. The computational studies of the [email protected]/Cl-CDs suggest their application as sensitizing systems in dye-sensitized solar cells (DSSCs). Following this, the usability of [email protected]/Cl-CDs systems in DSSCs was studied. The obtained data indicated that good photoconversion efficiencies were extracted from the devices containing [email protected]/Cl-CDs. The prepared [email protected]/Cl-CDs showed effective sensitizing ability; it confirmed that N/Cl-CDs can act as an effective co-sensitizer in phthalocyanine-sensitized solar cells (Pc-SSCs). Based on the computational results, adding the N/Cl-CDs is lowering the band gap. For example, in the case of NiPc, the band gap was reduced from 2.22 eV to the 0.014 eV. This phenomenon is causing to easier transfer of electron from valance band to conducting band. In addition, presence of CO2H moieties is causing the lower band gap. Computational studies are revealed that the Ni2+ and Zn2+ do not contribute in the isosurfaces of orbitals. In addition, it was found that the transfer of electron between dyes and CDs could be occurred. In another word, transfer of electron from CDs to the dye can be observed. Based on the partial density of states (PDOSs) results, the contribution of metal ions in orbitals in most of the cases are negligible; although in cases such as NiPc and NiTCPc the metal ion is showing some contributions in HOMO/LUMO orbitals. The results showed that N/Cl-CD is playing an important role on the properties of orbitals such as HOMO and LUMO.
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