First-principles studies on the structural, electronic, elastic and optical properties of CsPbI2Br under pressure

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Abstract This study investigates the structural, electronic, elastic, and optical properties of CsPbI2Br under varying pressures up to 12 GPa. The electronic properties, including band structure and density of states, are analyzed, showing a linear decrease in bandgap under pressure, ultimately reaching zero at 11.2 GPa. The material's cohesive energy increases with pressure, indicating enhanced structural stability. When evaluating the calculated elastic properties, CsPbI2Br exhibits mechanical stability, with its ductility being further enhanced under pressure. Optical properties, such as the dielectric function, optical absorption, and reflectivity, are also examined, demonstrating a certain degree of optical anisotropy and a shift in the absorption edge towards lower energies with increasing pressure, suggesting potential improvements in photovoltaic performance. The findings provide valuable insights into the behavior of CsPbI2Br under pressure, highlighting its potential for optoelectronic applications.