Marcus Theory and Tunneling Method for the Electron Transfer Rate Analysis in Quantum Dot Sensitized Solar Cells in the Presence of Blocking Layer

In this research study, the effects of different parameters on the electron transfer rate from three quantum dots (QDs), CdSe, CdS, and CdTe, on three metal oxides (MOs), TiO2, SnO2, and SnO2, in quantum-dot-sensitized solar cells (QDSSCs) with porous structures in the presence of four types of blocking layers, ZnS, ZnO, TiO2, and Al2O3, are modeled and simulated using the Marcus theory and tunneling between two spheres for the first time. Here, the studied parameters include the change in the type and thickness of the blocking layer, the diameter of the QD, and the temperature effect. To model the effect of the blocking layer on the QD, the effective sphere method is used, and by applying it into the Marcus theory equation and the tunneling method, the electron transfer rate is calculated and analyzed. The obtained results in a wide range of temperatures of 250–400 °K demonstrate that, based on the composition of the MO-QD, the increase in the temperature could reduce or increase the electron transfer rate, and the change in the QD diameter could exacerbate the effects of the temperature. In addition, the results show which type and thickness of the blocking layer can achieve the highest electron transfer rate. In order to test the accuracy of the simulation method, we calculate the electron transfer rate in the presence of a blocking layer for a reported sample of a QDSSC manufacturing work, which was obtained with an error of ~3%. The results can be used to better interpret the experimental observations and to assist with the design and selection of the appropriate combination of MO-QD in the presence of a blocking layer effect.