First principle study of structural and optoelectronic properties of ZnLiX3 (X = Cl or F) perovskites

• Structural Stability: ZnLiCl 3 and ZnLiF 3 crystallize in the cubic Pm-3 m (No. 221) space group, confirmed to be stable via DFT calculations using the WIEN2k package. • Band Gap Analysis: ZnLiCl 3 has an indirect band gap of 0.30 eV (semiconducting), while ZnLiF 3 has an indirect band gap of 5.45 eV (insulating), based on electronic band structure calculations. • Electronic Structure: The total and partial density of states (TDOS and PDOS) were analyzed, identifying the electronic states contributing to the band structure for both compounds. • Optical Properties: Both materials exhibit strong optical conductivity and absorption in the higher energy range (0–14 eV) and transparency to lower-energy photons, making them highly suitable for UV applications. • Application Potential: The study suggests ZnLiCl 3 and ZnLiF 3 as promising candidates for high-frequency UV optoelectronic devices due to their optical and electronic characteristics. The zinc-based perovskites ZnLiX 3 (X = Cl or F) were investigated for their structural, electronic, and optical properties using the WIEN2k package within density functional theory (DFT). Structural properties were calculated using the generalized gradient approximation (GGA), while the modified Becke-Johnson (mBJ) potential was applied for a more accurate description of the optical and electronic properties. Both compounds are confirmed to be stable, crystallizing in the cubic Pm-3 m (No. 221) space group. ZnLiCl 3 has an indirect band gap of 0.30 eV between the Γ and M symmetry points, indicating semiconducting behaviour, while ZnLiF 3 exhibits an indirect band gap of 5.45 eV, typical of an insulating material. The electronic states contributing to the band structure were analyzed using the total density of states (TDOS) and partial density of states (PDOS). Optical properties, evaluated in the energy range of 0–14 eV, reveal strong optical conductivity and absorption at higher energies, while both materials show transparency to lower-energy photons. These findings suggest that ZnLiCl 3 and ZnLiF 3 are suitable candidates for high-frequency UV optoelectronic device applications.