Spinel-type Na₂MoO₄ and Na₂WO₄ as promising optoelectronic materials: First-principle DFT calculations

The mechanical, thermodynamic, electronic, and optical properties of Na₂MoO₄ (NMO) and Na₂WO₄ (NWO) spinels are elaborated by density functional theory (DFT) based full potential augmented plane wave method (FP-LAPW + lo). Our optimized lattice constants for the studied spinels are in good agreement with that obtained experimentally. The enthalpy of formation ensures the thermodynamic stability of NMO and NWO in the cubic phase. The Born mechanical stability criteria guarantees their mechanical stability, while Poisson ratio (ν) and Pugh's ratio (B/G) infer their brittle behavior. The Debye temperature (θ_D) is significant for NMO than NWO. The wide bandgap of 3.5 eV for NMO and 4.4 eV for NWO show the maximum absorption in the ultraviolet region that increases their importance for optoelectronic applications. The optical properties are explained in term of dielectric constant, refractive index, absorption of light, reflection, and optical loss factor.