Computational Modeling of a Highly Efficient Perovskite Solar Cell Based on Advanced and Affordable Interlayers

ABSTRACT

The demand for clean, affordable, and reliable energy has gained significant momentum, with perovskite solar cell (PSC) technology emerging as a remarkable alternative owing to its low fabrication costs and potentially high performance. Herein, a PSC with the architecture, FTO/c‐ZnTiO ₃ /mp‐ZnTiO ₃ /ZrO ₂ /MAPbI ₃ /CuSCN/C, was investigated using the SCAPS‐1D device simulator and Transfer Matrix optics. Simulation of the device achieved upper‐bound electrical parameters: open‐circuit voltage ( V _oc ) of 1.1730 V, short‐circuit current density ( J _sc ) of 21.07 mA cm ^{− 2} , fill factor (FF) of 83.52%, and power conversion efficiency (PCE) of 20.64%. To overcome the optical limitations inherent in SCAPS‐1D, coherent optical analysis was employed to investigate light propagation within the multilayer structure and showed a total absorptance exceeding 90% across the 350–760 nm spectral range, with approximately 95% of in‐band photons absorbed by the perovskite layer. Further, the device exhibited an average reflectance of 4%–6% in the visible region, attributed to the quasi‐graded refractive index, which effectively minimizes Fresnel reflection losses. The combined use of optics and SCAPS‐1D demonstrates an effective strategy for simultaneously optimizing optical absorption, charge transport, and energy band alignment. Consequently, carbon‐based PSCs offer promise for the fabrication of an efficient, stable, and economically viable physical solar cell for potential large‐scale applications.