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 CsPbX 3 (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 CsPbBr 3 -based solar cell. Those findings highlight the potential of CsPbX 3 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 CsPbX 3 perovskites and provides a roadmap for future advancements in perovskite solar-cell technology. The fundamental properties of CsPbX 3 (X= I, Br, and Cl) including band gap, carrier transport and optical absorption are predicted and then act as input to optimize the device design of the solar cell • Using SCAPS 1D, the power conversion efficiency of a stable CsPbBr 3 -based solar device is predicted as 12.36%. • Significance improvement in the device PCE with ZnTe hole transport layer • Carrier transport of dynamically stable CsPbX 3 perovskites was predicted with temperature effects using the Boltzmann transport equation.