Quantum Mechanical Transport Analysis in Formamidinium‐Based Perovskite Solar Cells

ABSTRACT We analyze the quantum transport properties of FA‐based perovskite solar cells, emphasizing the role of and co‐doping in enhancing both charge transport and structural stability. Within the framework of Density Functional Theory (DFT) and the Non‐Equilibrium Green's Function (NEGF) formalism, we examine how doping alters the electronic structure, reshaping transport pathways at the quantum level. The results indicate that stabilizes the perovskite lattice by suppressing structural instabilities, while modifies the bandgap, facilitating more efficient charge extraction and suppressing non‐radiative recombination. The combined effect of these modifications is a substantial reduction in tunneling barriers and defect‐induced scattering, enabling transport that is nearly ballistic under optimal conditions. These findings suggest a direct correspondence between atomic‐scale doping mechanisms and large‐scale device performance, providing a theoretical basis for the controlled design of high‐efficiency perovskite photovoltaics. The broader implications extend beyond a specific material system, offering insight into the interplay of quantum mechanical effects and device‐scale efficiency, with potential relevance to the development of next‐generation photovoltaic architectures.