Ab Initio Modeling of Doped/Undoped ArGNR Sensors for No2 Detection

IF 2.1 4区工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC

IEEE Transactions on Nanotechnology Pub Date : 2024-07-02 DOI:10.1109/TNANO.2024.3421334

Kamal Solanki;Swati Verma;Pankaj Kumar Das;P.P. Paltani;Manoj Kumar Majumder

{"title":"Ab Initio Modeling of Doped/Undoped ArGNR Sensors for No2 Detection","authors":"Kamal Solanki;Swati Verma;Pankaj Kumar Das;P.P. Paltani;Manoj Kumar Majumder","doi":"10.1109/TNANO.2024.3421334","DOIUrl":null,"url":null,"abstract":"Elevated levels of nitrogen dioxide (NO\n2\n) pollutants have captured significant attention due to their profound influence on the cardiovascular and respiratory systems; hence, high-performance monitoring systems for pollutants are imperative to safeguard the well-being of individuals. In this regard, a hydrogen-passivated two-probe Armchair Graphene Nanoribbon (ArGNR) gas sensor utilizing a doped/undoped configuration can be considered to mitigate the NO\n2\n pollutants. Therefore, this research, for the first time, examines the influence of channel length and transport properties on the \n<italic>i-v\n behavior of NO\n2\n pollutants for doped/undoped ArGNR-based sensors. The electronic properties are rigorously examined using the density function theory (DFT) within the linear combination of atomic orbital (LCAO) and semi-empirical computation techniques, leveraging principles derived from non-equilibrium Green's function. In comparison to the undoped ArGNR, the BAs doped ArGNR exhibits superior chemisorption energy of −2.3 eV (with spin effect) and −3.3 eV (without spin effect), coupled with the substantial bandgap variation of −10.22, 36.50% (with spin effect) and 100% (without spin effect), at the \n<italic>B\n and \n<italic>As\n sites, respectively. In addition, a high quantum transport spectrum of 57% and significant current variations of 95% and 77% at the \n<italic>B\n and \n<italic>As\n sites, respectively, upon the NO\n2\n adsorption. These findings suggest that the B-As-doped ArGNR sensor provides a promising solution for susceptible NO\n2\n detection.","PeriodicalId":449,"journal":{"name":"IEEE Transactions on Nanotechnology","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"IEEE Transactions on Nanotechnology","FirstCategoryId":"5","ListUrlMain":"https://ieeexplore.ieee.org/document/10582535/","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"ENGINEERING, ELECTRICAL & ELECTRONIC","Score":null,"Total":0}

引用次数: 0

Abstract

Elevated levels of nitrogen dioxide (NO ₂ ) pollutants have captured significant attention due to their profound influence on the cardiovascular and respiratory systems; hence, high-performance monitoring systems for pollutants are imperative to safeguard the well-being of individuals. In this regard, a hydrogen-passivated two-probe Armchair Graphene Nanoribbon (ArGNR) gas sensor utilizing a doped/undoped configuration can be considered to mitigate the NO ₂ pollutants. Therefore, this research, for the first time, examines the influence of channel length and transport properties on the i-v behavior of NO ₂ pollutants for doped/undoped ArGNR-based sensors. The electronic properties are rigorously examined using the density function theory (DFT) within the linear combination of atomic orbital (LCAO) and semi-empirical computation techniques, leveraging principles derived from non-equilibrium Green's function. In comparison to the undoped ArGNR, the BAs doped ArGNR exhibits superior chemisorption energy of −2.3 eV (with spin effect) and −3.3 eV (without spin effect), coupled with the substantial bandgap variation of −10.22, 36.50% (with spin effect) and 100% (without spin effect), at the B and As sites, respectively. In addition, a high quantum transport spectrum of 57% and significant current variations of 95% and 77% at the B and As sites, respectively, upon the NO ₂ adsorption. These findings suggest that the B-As-doped ArGNR sensor provides a promising solution for susceptible NO ₂ detection.

查看原文本刊更多论文

用于二氧化氮检测的掺杂/未掺杂 ArGNR 传感器的 Ab Initio 建模

由于二氧化氮（NO2）污染物对心血管和呼吸系统的深远影响，其浓度水平的升高已引起人们的极大关注；因此，高性能的污染物监测系统对保障个人健康至关重要。在这方面，可以考虑利用掺杂/未掺杂配置的氢钝化双探针臂章石墨烯纳米带（ArGNR）气体传感器来缓解二氧化氮污染物。因此，本研究首次考察了基于掺杂/未掺杂 ArGNR 的传感器的沟道长度和传输特性对 NO2 污染物的 iv 行为的影响。利用原子轨道线性组合（LCAO）和半经验计算技术中的密度函数理论（DFT），以及从非平衡格林函数中得出的原理，对电子特性进行了严格研究。与未掺杂的 ArGNR 相比，掺杂 BAs 的 ArGNR 表现出更高的化学吸附能，分别为 -2.3 eV（有自旋效应）和 -3.3 eV（无自旋效应），同时在 B 和 As 位点的带隙变化也很大，分别为 -10.22、36.50%（有自旋效应）和 100%（无自旋效应）。此外，在吸附二氧化氮时，B 和 As 位点的量子传输谱高达 57%，电流变化显著，分别为 95% 和 77%。这些发现表明，掺杂 B-As 的 ArGNR 传感器为易受影响的二氧化氮检测提供了一种前景广阔的解决方案。

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

IEEE Transactions on Nanotechnology 工程技术-材料科学：综合

CiteScore

4.80

自引率

8.30%

发文量

审稿时长

8.3 months

期刊介绍： The IEEE Transactions on Nanotechnology is devoted to the publication of manuscripts of archival value in the general area of nanotechnology, which is rapidly emerging as one of the fastest growing and most promising new technological developments for the next generation and beyond.

文献相关原料

公司名称	产品信息	采购帮参考价格