Context: In this study, the electronic structure and diffusion barrier of the Ca-adsorbed WTe2 system under different torsion angles were calculated based on the first-principles method. The results show that the structure and properties of the pure WTe2 system and Ca-adsorbed WTe2 system are affected by torsional deformation. When the torsion angle is 6°, the intrinsic WTe2 changes from a direct band gap to an indirect band gap. The torsional deformation does not change the metallicity of the Ca-adsorbed WTe2 system. The Ca-d state electrons contribute to the electron density of WTe2. The calculation of the diffusion barrier shows that the torsion deformation promotes the diffusion of calcium on the surface of WTe2. This study provides a theoretical basis for the regulation of electrode materials.
Methods: In this study, Materials Studio 8.0 software was used to construct the WTe2 model and Ca-adsorbed WTe2 model, and CASTEP module was used for first-principles calculation.
Keywords: Ca ion batteries; Torsion; WTe2.
© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.