ABSTRACT This study develops an integrated computational framework for optimizing a bifacial perovskite solar cell(PSC) with MgF 2 /FTO/CdS/Ca 3 NI 3 /MgF 2 architecture by combining density functional theory(DFT), SCAPS‐1D simulations, OghmaNano modeling, and a mathematical performance model. The proposed device architecture is structurally novel, with MgF 2 introduced as an anti‐reflective coating, enhancing light in‐coupling and improving overall optical performance. DFT calculations provided the essential electronic and optical parameters required for realistic device construction, while SCAPS‐1D was used to evaluate photovoltaic behavior. Under standard conditions, the optimized PSC achieved a J sc of 43.79 mA/cm 2 , V oc of 0.91 V, FF of 83.50%, power conversion efficiency of 33.06%, and bifacial factor of 76.245%. To ensure robustness, the device was additionally simulated using OghmaNano, whose finite‐element drift‐diffusion and transfer‐matrix optical solvers produced closely matching performance values. This strong agreement provides an independent numerical backbone that validates the SCAPS results and confirms the physical reliability of the proposed design. A mathematical model was further used to assess outdoor operation, revealing an optimal tilt angle of ∼35° and significant rear‐side gains on high‐albedo surfaces such as fresh snow (α = 0.8). Overall, this combined DFT‐SCAPS‐OghmaNano‐mathematical methodology is novel and offers a validated and comprehensive route for designing high‐efficiency bifacial PSCs under practical conditions.
Aggarwal et al. (Fri,) studied this question.