Numerical simulation of efficient fully 2D-stacked perovskite photovoltaics using Ruddlesden-Popper/dichalcogenide...

With the scaling trends in photovoltaics moving toward thinner photoactive layers, atomically thin two-dimensional (2D) materials are emerging as a prime option for coupling with next-generation solar cells. We report a heterostructure of an all-2D Ruddlesden-Popper perovskite solar cell (PSC) incorporating two transition metal dichalcogenides (TMDs), molybdenum disulfide (MoS₂) and tungsten disulfide (WS₂), as charge-transporting layers. The proposed MoS₂/2DRP/WS₂ heterostructure provides favorable energy-level alignment and efficient charge-selective transport, resulting in enhanced device efficiency. We analyze the effects of perovskite layer thickness, trap-state density, charge-carrier mobility, operating temperature, and parasitic resistances on the photovoltaic parameters. After optimization using experimentally supported material properties and reliable interface defect densities, the proposed PSC achieved a simulated power conversion efficiency (PCE) of 25.249%, demonstrating the potential of 2D-stacked RP/TMD heterostructures.