Highly efficient and stable lead-free cesium copper halide perovskites for optoelectronic applications: A DFT based study.

Recently synthesized industrially significant perovskites ( are subjected to a density functional theory (DFT) investigation utilizing the CASTEP code. This study explores various physical features, including structural, optical, thermodynamic, elastic, mechanical, and electronic properties. There is a strong correlation between the optimized structure parameters and the existing experimental data, which demonstrates the reliability of our DFT-based computations.