探索压力下 TiO2 结构、电子和弹性特性的变化:DFT 研究

IF 2 3区 化学 Q4 CHEMISTRY, PHYSICAL Chemical Physics Pub Date : 2024-09-13 DOI:10.1016/j.chemphys.2024.112459
M.H. Samat , M.F.M. Taib , F.N. Sazman , N.H. Hussin , M.Z.A. Yahya , A.M.M. Ali , O.H. Hassan
{"title":"探索压力下 TiO2 结构、电子和弹性特性的变化:DFT 研究","authors":"M.H. Samat ,&nbsp;M.F.M. Taib ,&nbsp;F.N. Sazman ,&nbsp;N.H. Hussin ,&nbsp;M.Z.A. Yahya ,&nbsp;A.M.M. Ali ,&nbsp;O.H. Hassan","doi":"10.1016/j.chemphys.2024.112459","DOIUrl":null,"url":null,"abstract":"<div><p>Titanium dioxide (TiO<sub>2</sub>) is a semiconductor material that widely used in numerous applications due to its exceptional physical and chemical properties. This study explores the structural, electronic and elastic properties of TiO<sub>2</sub> phases in rutile, anatase and brookite under hydrostatic pressure up to 100 GPa. At 0 GPa, the computed lattice parameters and volumes align closely with experimental data. The band structure reveals that rutile and brookite exhibit direct band gaps while anatase shows an indirect band gap. Elastic properties including bulk modulus, shear modulus, Young’s modulus, Cauchy pressure, Pugh ratio and Poisson’s ratio were calculated using the Voigt-Reuss-Hill approximation. Our findings confirm the mechanical stability of all TiO<sub>2</sub> phases and offer insights that align with existing theoretical and experimental data. These findings provide a comprehensive understanding of behavior of TiO<sub>2</sub> under high-pressure condition which is crucial for optimizing its applications in various fields such as photocatalysis and solar cells.</p></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"588 ","pages":"Article 112459"},"PeriodicalIF":2.0000,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Exploring changes in structural, electronic and elastic properties of TiO2 under pressure: A DFT investigation\",\"authors\":\"M.H. Samat ,&nbsp;M.F.M. Taib ,&nbsp;F.N. Sazman ,&nbsp;N.H. Hussin ,&nbsp;M.Z.A. Yahya ,&nbsp;A.M.M. Ali ,&nbsp;O.H. Hassan\",\"doi\":\"10.1016/j.chemphys.2024.112459\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Titanium dioxide (TiO<sub>2</sub>) is a semiconductor material that widely used in numerous applications due to its exceptional physical and chemical properties. This study explores the structural, electronic and elastic properties of TiO<sub>2</sub> phases in rutile, anatase and brookite under hydrostatic pressure up to 100 GPa. At 0 GPa, the computed lattice parameters and volumes align closely with experimental data. The band structure reveals that rutile and brookite exhibit direct band gaps while anatase shows an indirect band gap. Elastic properties including bulk modulus, shear modulus, Young’s modulus, Cauchy pressure, Pugh ratio and Poisson’s ratio were calculated using the Voigt-Reuss-Hill approximation. Our findings confirm the mechanical stability of all TiO<sub>2</sub> phases and offer insights that align with existing theoretical and experimental data. These findings provide a comprehensive understanding of behavior of TiO<sub>2</sub> under high-pressure condition which is crucial for optimizing its applications in various fields such as photocatalysis and solar cells.</p></div>\",\"PeriodicalId\":272,\"journal\":{\"name\":\"Chemical Physics\",\"volume\":\"588 \",\"pages\":\"Article 112459\"},\"PeriodicalIF\":2.0000,\"publicationDate\":\"2024-09-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S030101042400288X\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S030101042400288X","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

摘要

二氧化钛(TiO2)是一种半导体材料,因其卓越的物理和化学特性而被广泛应用于多种领域。本研究探讨了金红石型、锐钛矿型和褐铁矿型二氧化钛相在高达 100 GPa 的静水压力下的结构、电子和弹性特性。在 0 GPa 时,计算得出的晶格参数和体积与实验数据非常接近。带状结构显示,金红石和褐铁矿显示出直接带隙,而锐钛矿显示出间接带隙。我们使用 Voigt-Reuss-Hill 近似法计算了包括体积模量、剪切模量、杨氏模量、考希压力、普氏比和泊松比在内的弹性特性。我们的研究结果证实了所有二氧化钛相的机械稳定性,并提供了与现有理论和实验数据相一致的见解。这些发现让人们全面了解了二氧化钛在高压条件下的行为,这对于优化其在光催化和太阳能电池等各个领域的应用至关重要。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

摘要图片

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
Exploring changes in structural, electronic and elastic properties of TiO2 under pressure: A DFT investigation

Titanium dioxide (TiO2) is a semiconductor material that widely used in numerous applications due to its exceptional physical and chemical properties. This study explores the structural, electronic and elastic properties of TiO2 phases in rutile, anatase and brookite under hydrostatic pressure up to 100 GPa. At 0 GPa, the computed lattice parameters and volumes align closely with experimental data. The band structure reveals that rutile and brookite exhibit direct band gaps while anatase shows an indirect band gap. Elastic properties including bulk modulus, shear modulus, Young’s modulus, Cauchy pressure, Pugh ratio and Poisson’s ratio were calculated using the Voigt-Reuss-Hill approximation. Our findings confirm the mechanical stability of all TiO2 phases and offer insights that align with existing theoretical and experimental data. These findings provide a comprehensive understanding of behavior of TiO2 under high-pressure condition which is crucial for optimizing its applications in various fields such as photocatalysis and solar cells.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Chemical Physics
Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
4.60
自引率
4.30%
发文量
278
审稿时长
39 days
期刊介绍: Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.
期刊最新文献
Structural and spectral characterizations of mono-nitrogen doped C70 fullerene by soft X-ray spectroscopy Construction of dual-output molecular logic circuit based on bovine serum albumin loaded with two fluorescent compounds Investigation on the development of Novel PAM structure as high-performance clay inhibitor in HT/HP conditions by using functional groups Modulated electronic properties of borophene nanoribbons using copper and oxygen atoms Ice-grain impact on a rough amorphous silica surface
×
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