Numerical Analysis in DFT and SCAPS-1D on the Influence of Different Charge Transport Layers of CsPbBr 3 Perovskite Solar Cells

The power conversion efficiency (PCE) of cesium lead halide (CsPbX3, X = l, Br, and Cl)-based all-inorganic perovskite solar cells (PSCs) is still struggling to compete with conventional organic–inorganic halide perovskites. A combined material and device-related analysis is much needed to understand the working principle to explore the efficiency potential of CsPbX3-based PSCs. Therefore, here, density functional theory (DFT) and SCAPS-1D-based studies were reported to evaluate the photovoltaic (PV) performance of CsPbBr3-based PSCs. DFT is first applied to assess and extract structural and optoelectronic properties (band structure, density of states, Fermi surface, and absorption coefficient) of the…