Abstract
Transition metal chalcogenides are excellent anode materials for calcium ion batteries (CIBs). In this study, the structural stability, electronic structure, and diffusion barrier of bulk XTe2 (X = Mo, W) were studied by first-principles calculations within the framework of density functional theory. The density of states analysis shows the metal behavior of XTe2 (X = Mo, W) during calcification. The voltage ranges of CayMoTe2 and CayWTe2 are 1.53-0.45 V and 1.48-0.41 V (y = 0-5), respectively. The diffusion barrier of Ca+ through XTe2 indicates that the compressive strain promotes the diffusion of calcium through XTe2. XTe2 is considered to be a promising electrode material for CIBs. In this paper, the transition metal chalcogenides model is constructed by Material Studio 8.0, and the first-principles calculation is carried out by CASTEP module.
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