Theoretical insights into the study of the electronic transition reaction process from D35CPDT molecule dye to SnO2 semiconductor

Probability of electron transfer from D35CPDT dye molecules to conduction band of SnO2 semiconductor is the most important reaction for the mechanism work in dye sensitized solar cell . The probability of electron transfer was described using simple theoretical scinario for the electron injection into the conduction band using varies solvents media depending on transfer parameters, e.g., transition energy, driving energy, potential and electronic coupling. The electrons conceivably may transfer via an interfacial to conduction band state, although a simpler quantum model centering on donor -acceptor state also is consistent with the experimental evidence.The system with Chlorobenzene solvent showed large probability to electron transfer at driving force 0.1 eV. However, the probability of electron transfer calculated demonstrate that the transfer of electrons must have been increased due to increased transition energy. Potential energy of system with Chlorobenzene is large especially at driving energy o.1 interestingly .Its dcreased with inecreased transition energy and decreased driving energy .The probability of electron transfer increase with increase the coupling of energy levels between D35PCDT donor and SnO2 acceptor and reach to maximum at 1.25×10-1. Therefore, Acetontrile behaves as an excellent solvents for the electron transfer from D35CPDT donor to SnO2 acceptor with increase driving energy, but it becomes weak under the less driving energy conditions.