A numerical simulation is a valuable tool since it allows the optimization of both time and the cost of experimental processes for time optimization and the cost of experimental processes. In addition, it will enable the interpretation of developed measurements in complex structures, the design and optimization of solar cells, and the prediction of the optimal parameters that contribute to manufacturing a device with the best performance. In this sense, a detailed simulation study was carried out in this work by the Solar Cell Capacitance Simulator (SCAPS). In particular, we evaluate the influence of absorber and buffer thickness, absorber defect density, work function in back contact, Rs, Rsh, and carrier concentration on a CdTe/CdS cell to maximize its performance. Furthermore, the incorporation effect of ZnO:Al (TCO) and CuSCN (HTL) nanolayers was studied for the first time. As a result, the efficiency of the solar cell was maximized from 16.04% to 17.74% by increasing the Jsc and Voc. This work will play an essential role in enhancing the performance of CdTe-based devices with the best performance.