Theoretical study on the effect of shear deformation on WSe2 as a cathode material for calcium ion batteries

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-07-29 DOI:10.1002/qua.27457
Kuiyuan Chen, Yanyan Feng
{"title":"Theoretical study on the effect of shear deformation on WSe2 as a cathode material for calcium ion batteries","authors":"Kuiyuan Chen,&nbsp;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":null,"pages":null},"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.

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
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
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。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 去求助
来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
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.
期刊最新文献
Exploring Chlorinated Solvents as Electrolytes for Lithium Metal Batteries: A DFT and MD Study Dihydro-1H-Pyrazoles as Donor Blocks in Donor–Acceptor Chromophores for Electro-Optics: A DFT Study of Hyperpolaizability and Electronic Excitations Evaluating Electronic Properties of Self-Assembled Indium Phosphide Nanomaterials as High-Efficient Solar Cell Generation of Database of Polymer Acceptors and Machine Learning-Assisted Screening of Efficient Candidates DFT Computation, Spectroscopic, Hirshfeld Surface, Docking and Topological Analysis on 2,2,5-Trimethyl-1,3-Dioxane-5-Carboxylic Acid as Potent Anti-Cancer Agent
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1