{"title":"剪切变形对作为钙离子电池阴极材料的 WSe2 的影响的理论研究","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":"{\"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}","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
摘要
本文采用第一性原理方法计算了剪切形变下本征 WSe2 体系和 Ca 吸附 WSe2 体系的电子结构，并深入研究了 Ca 在 WSe2 上的扩散势垒。结果表明，剪切形变能有效降低 WSe2 体系的带隙，剪切形变容易导致半导体性质向金属性质转变。Ca 的吸附导致了 WSe2 带状结构的改变。Ca-d 电子的贡献导致 3-6 eV 范围内的峰值增加。剪切变形降低了 Ca 在 WSe2 表面的扩散障碍。本文为 WSe2 在电池领域的应用提供了一种改进方法。
Theoretical study on the effect of shear deformation on WSe2 as a cathode material for calcium ion batteries
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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