Context: In this study, the electronic structure and diffusion barrier of Ca adsorbed MoTe2 system under different degrees of shear deformation were calculated based on the first-principles method. The results show that both the pure MoTe2 system and Ca-adsorbed MoTe2 system are affected by shear deformation. The pure MoTe2 undergoes a transition from direct to indirect band gap under shear deformation. The adsorption of Ca makes MoTe2 changes from semiconductor to quasi-metal. The results of the density of states show that Ca insertion makes the conduction band part of the adsorption system significantly enhanced. The diffusion barrier of Ca through MoTe2 indicates that the shear deformation promotes the diffusion of Ca on the surface of MoTe2. Shear deformation can effectively modulate the electronic properties of the MoTe2 system, which provides a theoretical basis for the application of MoTe2 materials in the field of ion batteries.
Methods: In this study, Materials Studio 8.0 software was used to construct the MoTe2 model and Ca adsorbed MoTe2 model, and the CASTEP module was used for first-principles calculation.
Keywords: Electronic structures; MoTe2; Shear deformation.
© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.