Exploring the electronic structure and lithium diffusion kinetics of amorphous tungsten oxide

Density functional theory-based characterization of crystalline tungsten oxide has been well established. Nonetheless, there remains a partial gap in theoretical studies concerning the electrochemical characterization of amorphous tungsten oxide. The electronic structure and diffusion kinetics of amorphous tungsten oxide require a systematic theoretical study. Therefore, we employed second-generation Car–Parrinello molecular dynamics simulations and the density functional theory with HSE06 exchange–correlation hybrid functional to investigate the electronic properties and lithium kinetics of amorphous tungsten oxide (α-WOx, x = 3, 2.5, 2) models. The precise electronic properties of these structures were computed using the HSE06 hybrid functions. The diffusion properties of lithium were determined in the range of 1 × 10−7 to 5 × 10−7 cm2/s by ab initio molecular dynamics. The computational findings provide a critical atomic-scale understanding and contribute to the development of tungsten oxide-based electrochromic devices for practical applications.