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To enhance device performance and reduce fabrication cost, a series of electron transporting material (ETM)-free perovskite solar cells (PSCs) is developed by TCAD Atlas. The accuracy of the physical mode of PSCs is verified, due to the simulations of PEDOT:PSS–CH3NH3PbI3–PCBM and CuSCN–CH3NH3PbI3–PCBM p–i–n PSCs showing a good agreement with experimental results. Different hole transporting materials (HTMs) are selected and directly combined with n-CH3NH3PbI3, and the CuSCN–CH3NH3PbI3 is the best in these ETM-free PSCs. To further study the CuSCN–CH3NH3PbI3 PSC, the influences of back electrode material, gradient band gap, thickness, doping concentration, and bulk defect density on the performance are investigated. Energy band and distribution of electric field are utilized to optimize the design. As a result, the efficiency of CuSCN–CH3NH3PbI3 PSC is achieved to be 26.64%. This study provides the guideline for designing and improving the performances of ETM-free PSCs.

Artificial bee colony (ABC) is a kind of a metaheuristic population-based algorithms proposed in 2005. Due to its simple parameters and flexibility, the ABC algorithm is applied to engineering problems, algebra problems, and so on. However, its premature convergence and slow convergence speed are inherent shortcomings. Aiming at the shortcomings, a novel global ABC algorithm with self-perturbing (IGABC) is proposed in this paper. On the basis of the original search equation, IGABC adopts a novel self-adaptive search equation, introducing the guidance of the global optimal solution. The search method improves the convergence precision and the global search capacity. An excellent leader can lead the whole team to obtain more success. In order to obtain a better “leader,” IGABC proposes a novel method with global self-perturbing. To avoid falling into the local optimum, this paper designed a new mutation strategy that simulates the natural phenomenon of sick fish being eaten.