Photoinduced charge transfer rate of Cy3/C60 blend material

The rates of charge separation and charge recombination of the cyanine dye/C60 heterojunction solar cell in an external electric field were provided using the Marcus and Marcus-Levich-Jortner formalisms. The vibrational mode as another influencing factor was also introduced into the rate expression for the planar heterojunction solar cell. Detailed theoretical analysis of the excited-state of the Cy3/C60 blend was achieved using density functional theory and time-dependent density functional theory. The Gibbs free energy was regulated by an external electric field, while the reorganisation energy presented the opposite conclusion. Frequency analysis was utilised to demonstrate the energy stability of the obtained structures. The rate calculated using the Marcus formalism was greater than that obtained by the Marcus-Levich-Jortner formalism. Consideration of the calculated rates in all vibration modes and at different external electric field strengths indicated that vibrational mode and external electric field played important roles in determining the rates of charge separate and charge recombination, which could provide a more accurate theoretical rate for organic photovoltaic devices. The rates of charge separation and charge recombination of the cyanine dye/C60 heterojunction solar cell in an external electric field were provided using the Marcus and Marcus-Levich-Jortner formalisms. The rate calculated using the Marcus formalism was greater than that obtained by the Marcus-Levich-Jortner formalism. This indicated that vibrational mode and external electric field played important roles in determining the rates of charge separate and charge recombination, which could provide a more accurate theoretical rate for organic photovoltaic devices. [Display omitted] •The rate calculated using the Marcus formalism was greater than that obtained by the Marcus-Levich-Jortner formalism.•Vibrational mode and external electric field played important roles in determining the rates of charge transfer.•The interactions between Cy3 and C60 were strengthened in excited states, which enhanced charge separation.