Atomistic insight into the device engineering of inorganic halide perovskite solar cells

Perovskites provide a promising pathway for fabricating efficient and lightweight solar cells, which could be game-changers in the renewable energy landscape. Yet, the phase stability and device design are still the key issues of perovskite-based photovoltaics. Herein, we evaluated the phase stability of CsPbX3 (X = I, Br, and Cl) upon analyzing the lattice dynamics from first-principles and then predicted fundamental properties including bandgap, carrier mobility, and optical absorption as input to optimize the device design of solar cell. A maximum power conversion efficiency (PCE) of 12.36 % was achieved for a CsPbBr3-based solar cell. Those findings highlight the potential of CsPbX3 perovskites for high-efficiency solar cells. The computational approach provides a comprehensive understanding of the material's structural stability, charge-carrier dynamics, and optoelectronic characteristics. The collective analysis enables a holistic understanding of CsPbX3 perovskites and provides a roadmap for future advancements in perovskite solar-cell technology.