Insight into the physical properties of lead-free Chloroperovskites GaXCl3 (X = Be, Ca) compounds: probed by DFT

This research employs the FP-LAPW approach within density functional theory to investigate the structural, optical, electronic, and elastic features of GaXCl3 (X = Be, Ca) chloroperovskites. The computational analysis, incorporating Birch Murnaghan curve optimization for structural stability and IRelast for elastic constants, affirms the anisotropic, ductile, and mechanically stable nature of both GaBeCl3 and GaCaCl3. Electronic characteristics are examined using the Tb-mBJ potential, revealing GaBeCl3 as semiconducting with a 3.03 eV direct band gap (M-Gamma) and GaCaCl3 as insulating with a 4.90 eV direct band gap (X-X). Total and partial densities of states (TDOS and PDOS) provide insights into the contributions of elemental states to the band structure. Optical features explored up to 13 eV emphasize significant peaks in the spectra based on observed electronic structures. These findings contribute to a more thorough comprehension of the physical characteristics of chloroperovskites based on Gallium, paving the way for their utilization in optoelectronic devices and as insulating materials.