First-principles calculations of bulk XTe2 (X = Mo, W) as anode materials for Ca ion battery

Tao Fu; Yuan Feng; Wei Gao; Xian Li

doi:10.1007/s00894-024-05829-z

First-principles calculations of bulk XTe₂ (X = Mo, W) as anode materials for Ca ion battery

J Mol Model. 2024 Jan 11;30(2):34. doi: 10.1007/s00894-024-05829-z.

Authors

Tao Fu¹, Yuan Feng¹, Wei Gao¹, Xian Li²

Affiliations

¹ Zhengzhou Railway Vocational Technical College, Zhengzhou, 450052, China.
² Zhengzhou Railway Vocational Technical College, Zhengzhou, 450052, China. soul2098@sina.com.

PMID: 38206361
DOI: 10.1007/s00894-024-05829-z

Abstract

Context: 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 Ca_yMoTe₂ and Ca_yWTe₂ 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.

Methods: 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.

Keywords: Ca ion batteries; Dichalcogenides; Electronic structures; First-principles calculations.