Apply to the Field of Optoelectronics by Examining Structural, Electronic, Optical, Mechanical, and Thermophysical Properties of FrBeX ₃ (X = Cl and Br) Perovskites

ABSTRACT FrBeCl 3 and FrBeBr 3 have a bandgap of 2.081 eV, and a bandgap of 0.825 eV indicates their semiconducting properties, making them suitable candidates for usage in optoelectronic device applications. Charge density distribution (CDD) and Mulliken population analysis reveal the existence of a robust covalent bond and a modest ionic bond for both materials. Both materials have favorable dielectric properties, but FrBeBr 3 demonstrates a superior static constant value, making it a somewhat more promising choice for solar applications. The elastic stiffness constants C ij employ the requisite criteria to establish the mechanical stability of the FrBeCl 3 and FrBeBr 3 . Both qualities of ductility and a central field crystal structure are evident in both materials. FrBeCl 3 shows a higher melting temperature. FrBeCl 3 demonstrates greater anisotropy than FrBeBr 3 .The Debye temperature for FrBeX 3 (where X = Cl, Br) is ∼212 K and ∼175 K. FrBeCl 3 will be a better candidate as TBC material, considering the value of minimum thermal conductivity (K min ) and phonon thermal conductivity (K ph ).