{"title":"Theoretical study on the effect of shear deformation on WSe2 as a cathode material for calcium ion batteries","authors":"Kuiyuan Chen, Yanyan Feng","doi":"10.1002/qua.27457","DOIUrl":null,"url":null,"abstract":"<p>In this paper, the first-principles method is used to calculate the electronic structure of the intrinsic WSe<sub>2</sub> system and the Ca adsorbed WSe<sub>2</sub> system under shear deformation, and the diffusion barrier of Ca on WSe<sub>2</sub> is studied in depth. The results show that shear deformation can effectively reduce the band gap of WSe<sub>2</sub> system, and shear deformation can easily lead to the transition from semiconductor properties to metal properties. The adsorption of Ca leads to the change of the band structure of WSe<sub>2</sub>. The contribution of Ca-d electrons leads to an increase in the peak in the range of 3–6 eV. The shear deformation reduces the diffusion barrier of Ca on the WSe<sub>2</sub> surface. This paper provides an improvement method for the application of WSe<sub>2</sub> in the field of battery.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 15","pages":""},"PeriodicalIF":2.3000,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.27457","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
In this paper, the first-principles method is used to calculate the electronic structure of the intrinsic WSe2 system and the Ca adsorbed WSe2 system under shear deformation, and the diffusion barrier of Ca on WSe2 is studied in depth. The results show that shear deformation can effectively reduce the band gap of WSe2 system, and shear deformation can easily lead to the transition from semiconductor properties to metal properties. The adsorption of Ca leads to the change of the band structure of WSe2. The contribution of Ca-d electrons leads to an increase in the peak in the range of 3–6 eV. The shear deformation reduces the diffusion barrier of Ca on the WSe2 surface. This paper provides an improvement method for the application of WSe2 in the field of battery.
期刊介绍：
Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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