应变诱导 H 相和 T 相耦合 TMD 范德华异质结构的电子和热电特性的量子计算分析

IF 2.2 4区 化学 Q2 Engineering
Fawad Khan, Shah Haidar Khan, Iftikhar Ahmad, Bin Amin, Nouman Saeed, Muhammad Ilyas
{"title":"应变诱导 H 相和 T 相耦合 TMD 范德华异质结构的电子和热电特性的量子计算分析","authors":"Fawad Khan,&nbsp;Shah Haidar Khan,&nbsp;Iftikhar Ahmad,&nbsp;Bin Amin,&nbsp;Nouman Saeed,&nbsp;Muhammad Ilyas","doi":"10.1007/s11696-024-03696-9","DOIUrl":null,"url":null,"abstract":"<div><p>Utilizing stacked monolayers in the form of van der Waals heterostructures is an effective approach for manipulating band gaps and exciton dynamics in potential nano-electronic devices. Our study employed first principle calculations to investigate the structural, electronic, thermoelectric properties of MSSe-PtSSe (M = Mo, W) van der Waals heterostructures. We used different stacking order and find the most stable stacking from their relaxation energies for further confirmation we calculated their binding energies to confirm the stability of the most favorable stacking. These materials are identified as indirect band gap type-I semiconducting heterostructure having type-I band alignment. By applying moderate in-plane tensile and compressional strain, the indirect band nature is retained while switching of band alignment is observed with the application of strain. The thermoelectric properties of these heterostructures were explored using the semi-classical Boltzmann transport theory. The significant Seebeck coefficient observed in these heterostructures provides evidence that these materials are well-suited for thermoelectric devices in unstrained condition. Strain induced thermoelectric response shows enhanced value of power factor with compressional strain in WSSe-PtSSe heterostructure.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":null,"pages":null},"PeriodicalIF":2.2000,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Quantum computational analysis of strain induced electronic and thermoelectric properties of H phase and T phase coupled TMDs van der Waal heterostructures\",\"authors\":\"Fawad Khan,&nbsp;Shah Haidar Khan,&nbsp;Iftikhar Ahmad,&nbsp;Bin Amin,&nbsp;Nouman Saeed,&nbsp;Muhammad Ilyas\",\"doi\":\"10.1007/s11696-024-03696-9\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Utilizing stacked monolayers in the form of van der Waals heterostructures is an effective approach for manipulating band gaps and exciton dynamics in potential nano-electronic devices. Our study employed first principle calculations to investigate the structural, electronic, thermoelectric properties of MSSe-PtSSe (M = Mo, W) van der Waals heterostructures. We used different stacking order and find the most stable stacking from their relaxation energies for further confirmation we calculated their binding energies to confirm the stability of the most favorable stacking. These materials are identified as indirect band gap type-I semiconducting heterostructure having type-I band alignment. By applying moderate in-plane tensile and compressional strain, the indirect band nature is retained while switching of band alignment is observed with the application of strain. The thermoelectric properties of these heterostructures were explored using the semi-classical Boltzmann transport theory. The significant Seebeck coefficient observed in these heterostructures provides evidence that these materials are well-suited for thermoelectric devices in unstrained condition. Strain induced thermoelectric response shows enhanced value of power factor with compressional strain in WSSe-PtSSe heterostructure.</p></div>\",\"PeriodicalId\":513,\"journal\":{\"name\":\"Chemical Papers\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.2000,\"publicationDate\":\"2024-09-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Papers\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11696-024-03696-9\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"Engineering\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Papers","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11696-024-03696-9","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Engineering","Score":null,"Total":0}
引用次数: 0

摘要

在潜在的纳米电子器件中,利用范德华异质结构形式的堆叠单层是操纵带隙和激子动力学的有效方法。我们的研究采用第一性原理计算来研究 MSSe-PtSSe(M = Mo、W)范德华异质结构的结构、电子和热电性能。我们使用了不同的堆叠顺序,并从它们的弛豫能中找到了最稳定的堆叠,为了进一步确认,我们计算了它们的结合能,以确认最有利堆叠的稳定性。这些材料被认定为具有 I 型带排列的间接带隙 I 型半导体异质结构。通过施加适度的面内拉伸和压缩应变,间接带隙的性质得以保留,同时观察到带排列随应变的施加而变化。利用半经典波尔兹曼输运理论探索了这些异质结构的热电特性。在这些异质结构中观察到的显着塞贝克系数证明,这些材料非常适合用于非应变条件下的热电设备。应变诱导热电响应显示,WSSe-PtSSe 异质结构中的功率因数值随压缩应变而增强。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Quantum computational analysis of strain induced electronic and thermoelectric properties of H phase and T phase coupled TMDs van der Waal heterostructures

Utilizing stacked monolayers in the form of van der Waals heterostructures is an effective approach for manipulating band gaps and exciton dynamics in potential nano-electronic devices. Our study employed first principle calculations to investigate the structural, electronic, thermoelectric properties of MSSe-PtSSe (M = Mo, W) van der Waals heterostructures. We used different stacking order and find the most stable stacking from their relaxation energies for further confirmation we calculated their binding energies to confirm the stability of the most favorable stacking. These materials are identified as indirect band gap type-I semiconducting heterostructure having type-I band alignment. By applying moderate in-plane tensile and compressional strain, the indirect band nature is retained while switching of band alignment is observed with the application of strain. The thermoelectric properties of these heterostructures were explored using the semi-classical Boltzmann transport theory. The significant Seebeck coefficient observed in these heterostructures provides evidence that these materials are well-suited for thermoelectric devices in unstrained condition. Strain induced thermoelectric response shows enhanced value of power factor with compressional strain in WSSe-PtSSe heterostructure.

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 Papers
Chemical Papers Chemical Engineering-General Chemical Engineering
CiteScore
3.30
自引率
4.50%
发文量
590
期刊介绍: Chemical Papers is a peer-reviewed, international journal devoted to basic and applied chemical research. It has a broad scope covering the chemical sciences, but favors interdisciplinary research and studies that bring chemistry together with other disciplines.
×
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