Exploring the electronic structure and lithium diffusion kinetics of amorphous tungsten oxide
Year: 2024
Type: article
Abstract: 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.
Source: AIP Advances
DOI: 10.1063/5.0229132
Authors: Chao Tang, Huachen Liu, Changlong Cai
Institution: Xi'an Technological University
Language: English
Subfield: Polymers and Plastics
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,350
OpenAlex ID: W4402575934