Exploring the Physical, Electrical and Optical Properties of Cs2LiInBr6 Perovskite: An Extensive study Utilizing DFT Based GGA-PBE and HSE06 Functionals

We performed a thorough investigation of the structural, mechanical, electrical, and optical characteristics of the lead-free perovskite Cs2LiInBr6 by employing the Density Functional Theory (DFT) methods. Our analysis included the use of GGA-PBE and HSE06 functionals. Our results validate that Cs2LiInBr6 forms a cubic Fm3m space group with a lattice constant of 11.09 & Aring;, which is consistent with earlier theoretical and experimental investigations. The material possesses a direct bandgap at 1.50 eV and 2.34 eV, calculated by GGA-PBE and HSE06 methods respectively. This shows that the material is suitable for solar cell and optoelectronic applications. Finally, the substantial UV and visible region absorption (90,455 cm-1 with GGA-PBE) observed for Cs2LiInBr6 makes it an attractive material for solar applications. The moderate level of compressibility and ductile nature of the mechanical properties further validate the structural integrity of Cs2LiInBr6. The details of the physical properties including mechanical, electrical, optical, and structural features suggest that Cs2LiInBr6 is a promising material for photovoltaic as well as optoelectronic applications.