The magneto-electronic, structural, thermodynamic, mechanical and optoelectronic attributes of lead-free A ₂ LiMoCl ₆ (A=Na, K) double perovskites: A spin-polarized DFT study

Abstract Double perovskite halides are considered a developing class of materials in comparison to perovskite materials as they offers higher stability, tunable bandgaps and are considered great substitute for lead based perovskite materials. Magnetic double perovskites are gaining significant attention due to the creation of efficient spintronic devices. This manuscript reports the first principles analysis on lead free A2LiMoCl6 (A=Na, K) by using the FP-LAPW approach which is incorporated in the Wien2K code. For the treatment of the exchange correlation effects the mBJ approximation is employed. Structural composition and stability of A2LiMoCl6 (A=Na, K) is assessed via VESTA software and the volume optimization curves. The formation energy is computed to assess material’s thermodynamically formation. The mechanical stability of both halide based materials is evaluated through the Born’s stability. The total magnetic moment for A2LiMoCl6 (A=Na, K) is computed as 3μB. The electronic properties for both halides reveal direct bandgaps in both spin channels. Strong absorption of the UV radiations is revealed through the optical properties of A2LiMoCl6 (A=Na, K).