Effect of bonding description and strain regulation on the conductive transition of Bi semimetal

IF 5.3 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY APL Materials Pub Date : 2024-05-07 DOI:10.1063/5.0206964
Xing-Yu Yang, Jia-Ying Cao, Xiao-hang Ma, Shi-Hao Ren, Yong-Li Liu, F. S. Meng, Yang Qi
{"title":"Effect of bonding description and strain regulation on the conductive transition of Bi semimetal","authors":"Xing-Yu Yang, Jia-Ying Cao, Xiao-hang Ma, Shi-Hao Ren, Yong-Li Liu, F. S. Meng, Yang Qi","doi":"10.1063/5.0206964","DOIUrl":null,"url":null,"abstract":"Due to the differences in the treatment methods of the electron–ion interaction and the critical strain mode of the transition from semimetals to semiconductors, the corresponding strain modulation mechanism in layered bismuth (Bi) crystals remains elusive. In this work, the effects of van der Waals (vdW) correction on the crystal structure and electrical properties of Bi in an equilibrium/strained state are comparatively studied based on the density functional theory. It is found that vdW corrections can better describe the layered crystal and bandgap structure of Bi under equilibrium/strain conditions. With the vdW modification, bismuth can be converted from a semimetal to a semiconductor within a small compression range that is experimentally available. This transition is induced by the transfer of the conduction band minimum and the valence band maximum and is related to the competition of the near-band edge energy state near the Fermi level of bismuth. The present results not only provide guidance for the accurate study of the crystal structure and electronic properties of complex model systems, such as Bi or Bi-based inherently nanostructured materials, but also reveal strain regulation mechanism of Bi and predict its potential application in the semiconductor electronic devices.","PeriodicalId":7985,"journal":{"name":"APL Materials","volume":"32 1","pages":""},"PeriodicalIF":5.3000,"publicationDate":"2024-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"APL Materials","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1063/5.0206964","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

Abstract

Due to the differences in the treatment methods of the electron–ion interaction and the critical strain mode of the transition from semimetals to semiconductors, the corresponding strain modulation mechanism in layered bismuth (Bi) crystals remains elusive. In this work, the effects of van der Waals (vdW) correction on the crystal structure and electrical properties of Bi in an equilibrium/strained state are comparatively studied based on the density functional theory. It is found that vdW corrections can better describe the layered crystal and bandgap structure of Bi under equilibrium/strain conditions. With the vdW modification, bismuth can be converted from a semimetal to a semiconductor within a small compression range that is experimentally available. This transition is induced by the transfer of the conduction band minimum and the valence band maximum and is related to the competition of the near-band edge energy state near the Fermi level of bismuth. The present results not only provide guidance for the accurate study of the crystal structure and electronic properties of complex model systems, such as Bi or Bi-based inherently nanostructured materials, but also reveal strain regulation mechanism of Bi and predict its potential application in the semiconductor electronic devices.
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
键合描述和应变调节对双金属导电转变的影响
由于电子-离子相互作用的处理方法以及从半金属到半导体转变过程中临界应变模式的不同,层状铋(Bi)晶体中相应的应变调制机制仍然难以捉摸。本研究基于密度泛函理论,比较研究了范德华(vdW)校正对平衡/应变状态下铋晶体结构和电学性质的影响。研究发现,vdW 修正能更好地描述平衡/应变条件下铋的层状晶体和带隙结构。通过 vdW 修正,铋可以在实验可用的较小压缩范围内从半金属转变为半导体。这种转变是由导带最小值和价带最大值的转移引起的,与铋的费米级附近的近带边缘能态的竞争有关。本研究结果不仅为准确研究铋或铋基固有纳米结构材料等复杂模型体系的晶体结构和电子特性提供了指导,而且揭示了铋的应变调节机制,并预测了其在半导体电子器件中的潜在应用。
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
APL Materials
APL Materials NANOSCIENCE & NANOTECHNOLOGYMATERIALS SCIE-MATERIALS SCIENCE, MULTIDISCIPLINARY
CiteScore
9.60
自引率
3.30%
发文量
199
审稿时长
2 months
期刊介绍: APL Materials features original, experimental research on significant topical issues within the field of materials science. In order to highlight research at the forefront of materials science, emphasis is given to the quality and timeliness of the work. The journal considers theory or calculation when the work is particularly timely and relevant to applications. In addition to regular articles, the journal also publishes Special Topics, which report on cutting-edge areas in materials science, such as Perovskite Solar Cells, 2D Materials, and Beyond Lithium Ion Batteries.
期刊最新文献
Energy harvesting and human motion sensing of a 2D piezoelectric hybrid organic–inorganic perovskite A first-principles study on structural stability and magnetoelectric coupling of two-dimensional BaTiO3 ultrathin film with Cr and Cu substituting Ti site Investigation of transverse exchange-springs in electrodeposited nano-heterostructured films through first-order reversal curve analysis Solid phase epitaxy of SrRuO3 encapsulated by SrTiO3 membranes Microgel-based etalon membranes: Characterization and properties
×
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