Academia Nano: Science, Materials, Technology, Jul 30, 2024
Adsorption characteristics as well as Photophysical and photovoltaic properties of symmetrically... more Adsorption characteristics as well as Photophysical and photovoltaic properties of symmetrically substituted phthalocyanine (Pc) with S-bridged 4-mercaptobenzoic acid (4-mercapto-Ba)-MPc where M is a chelated metal ion situated in the center of the inner cavity of the Pc macrocycle have been investigated. The metal has been taken to be Fe (II), Co (II), Ni (II), Cu (II) and Zn (II). Molecular dynamics simulation was employed to determine the adsorption behavior of these metallo-phthalocyanine based dyes on the (101) surface of TiO2 anatase through the use of the Adsorption Locator code implemented in Accelrys Material studio software. The adsorption energy, rigid adsorption energy and deformation energy has been calculated. The adsorption energy values were negative, which indicates that adsorption could occur spontaneously. Also, DFT calculations of the optimum geometries as well as TD-DFT calculations of vertical excitation energies at the theory levels CAM-B3LYP/LANL2DZ and M06L/LANL2DZ have been performed for these studied dyes. The free energy change of injection , the light harvesting efficiency (LHE) and the open circuit potential (eVoc) for the possible use of these dyes as sensitizers in DSSCs applications have been also calculated. A reasonable charge transfer character was found for the HOMO → LUMO electronic transition which dominates the So→S1 vertical excitation in these systems. The nature of this intramolecular charge transfer electronic transition has been studied through the calculations of different descriptors namely, the amount of charge transferred and charge transfer distance . The results of the present computations are reported and discussed.
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