A systematic first-principles investigation of the structural, electronic, mechanical, optical, and thermodynamic properties of Half-Heusler ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) for spintronics and optoelectronics applications

IF 3.4 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Md. Tarekuzzaman, Mohammad Hasin Ishraq, Md. Atikur Rahman, Ahmad Irfan, Md. Zillur Rahman, Mist. Shamima Akter, Sumaya Abedin, M. A. Rayhan, Md. Rasheduzzaman, M. Moazzam Hossen, Md. Zahid Hasan
{"title":"A systematic first-principles investigation of the structural, electronic, mechanical, optical, and thermodynamic properties of Half-Heusler ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) for spintronics and optoelectronics applications","authors":"Md. Tarekuzzaman,&nbsp;Mohammad Hasin Ishraq,&nbsp;Md. Atikur Rahman,&nbsp;Ahmad Irfan,&nbsp;Md. Zillur Rahman,&nbsp;Mist. Shamima Akter,&nbsp;Sumaya Abedin,&nbsp;M. A. Rayhan,&nbsp;Md. Rasheduzzaman,&nbsp;M. Moazzam Hossen,&nbsp;Md. Zahid Hasan","doi":"10.1002/jcc.27455","DOIUrl":null,"url":null,"abstract":"<p>This paper is the first to look at the structural, electronic, mechanical, optical, and thermodynamic properties of the ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) half-Heusler (HH) using DFT based first principles method. The lattice parameters that we have calculated are very similar to those obtained in prior investigations with theoretical and experimental data. The positive phonon dispersion curve confirm the dynamical stability of ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn). The electronic band structure and DOS confirmed that the studied materials ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) are direct band gap semiconductors. The investigation also determined significant constants, including dielectric function, absorption, conductivity, reflectivity, refractive index, and loss function. These optical observations unveiled our compounds potential utilization in various electronic and optoelectronic device applications. The elastic constants were used to fulfill the Born criteria, confirming the mechanical stability and ductility of the solids ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn). The calculated elastic modulus revealed that our studied compounds are elastically anisotropic. Moreover, ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) has a very low minimum thermal conductivity (<i>K</i><sub>min</sub>), and a low Debye temperature (<i>θ</i><sub>D</sub>), which indicating their appropriateness for utilization in thermal barrier coating (TBC) applications. The Helmholtz free energy (<i>F</i>), internal energy (<i>E</i>), entropy (<i>S</i>), and specific heat capacity (<i>Cv</i>) are determined by calculations derived from the phonon density of states.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"45 29","pages":"2476-2500"},"PeriodicalIF":3.4000,"publicationDate":"2024-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Computational Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/jcc.27455","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

Abstract

This paper is the first to look at the structural, electronic, mechanical, optical, and thermodynamic properties of the ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) half-Heusler (HH) using DFT based first principles method. The lattice parameters that we have calculated are very similar to those obtained in prior investigations with theoretical and experimental data. The positive phonon dispersion curve confirm the dynamical stability of ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn). The electronic band structure and DOS confirmed that the studied materials ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) are direct band gap semiconductors. The investigation also determined significant constants, including dielectric function, absorption, conductivity, reflectivity, refractive index, and loss function. These optical observations unveiled our compounds potential utilization in various electronic and optoelectronic device applications. The elastic constants were used to fulfill the Born criteria, confirming the mechanical stability and ductility of the solids ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn). The calculated elastic modulus revealed that our studied compounds are elastically anisotropic. Moreover, ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) has a very low minimum thermal conductivity (Kmin), and a low Debye temperature (θD), which indicating their appropriateness for utilization in thermal barrier coating (TBC) applications. The Helmholtz free energy (F), internal energy (E), entropy (S), and specific heat capacity (Cv) are determined by calculations derived from the phonon density of states.

Abstract Image

对用于自旋电子学和光电子学应用的半海斯勒 ANiX(ASc、Ti、Y、Zr、Hf;XBi、Sn)的结构、电子、机械、光学和热力学性质进行系统的第一原理研究。
本文首次使用基于 DFT 的第一性原理方法研究了 ANiX(ASc, Ti, Y, Zr, Hf; XBi, Sn)半休斯勒(HH)的结构、电子、机械、光学和热力学性质。我们计算出的晶格参数与之前利用理论和实验数据进行研究时获得的参数非常相似。正声子色散曲线证实了 ANiX(ASc, Ti, Y, Zr, Hf; XBi, Sn)的动态稳定性。电子能带结构和 DOS 证实所研究的 ANiX 材料(ASc, Ti, Y, Zr, Hf; XBi, Sn)是直接带隙半导体。研究还确定了一些重要常数,包括介电常数、吸收率、电导率、反射率、折射率和损耗函数。这些光学观测结果揭示了我们的化合物在各种电子和光电设备应用中的潜在用途。弹性常数符合玻恩标准,证实了固体 ANiX(ASc、Ti、Y、Zr、Hf;XBi、Sn)的机械稳定性和延展性。计算得出的弹性模量表明,我们所研究的化合物具有弹性各向异性。此外,ANiX(ASc, Ti, Y, Zr, Hf; XBi, Sn)的最小热导率(Kmin)很低,德拜温度(θD)也很低,这表明它们适合用于热障涂层(TBC)。亥姆霍兹自由能(F)、内能(E)、熵(S)和比热容(Cv)是通过声子态密度计算得出的。
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 求助全文
来源期刊
CiteScore
6.60
自引率
3.30%
发文量
247
审稿时长
1.7 months
期刊介绍: This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.
×
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
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
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 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信