Insight into the Structural, Mechanical and Optoelectronic Properties of Ternary Cubic Barium-Based BaMCl3 (M = Ag, Cu) Chloroperovskites Compounds

Prediction of new materials is crucial for the advancement technology. Here, in this research work, first-principle computation has been conducted utilizing WIEN2K package to probe structural, electronic, mechanical, and optical properties barium-based chloroperovskites BaMCl3 (M = Ag, Cu) compounds. The optimized lattice constants are calculated both compounds which 9.90 Bohr BaAgCl3 9.38 BaCuCl3. To obtain better more precise results electronic band’s structure, TDOS PDOS (total partial density states), TB-mBJ potential approximation employed. indirect band gap (R–?) found having values 1.173 eV 2.30 BaCuCl3 BaAgCl3, respectively, depicts its semiconducting nature. calculation elastic with IRelast code. Cauchy pressure, Bulk modulus, Young’s Shear anisotropic ratio, Kleinman parameters, Poisson’s ratio from obtained constants. parameters indicates that interested anisotropic, mechanically stable, hard scratch, ductile. From 0 40 incident photon energy ranges, various parameter such as refractive index, absorption coefficient, dielectric function, reflectivity, extinction conductivity analyzed. These absorb maximum light within 5 25 energy. Hence, these good absorbers, therefore, they can be used optoelectronic devices high-frequency applications.