First-principles study of gas adsorptin on indium nitride monolayer as gas sensor applications

2016 17th International Conference on Electronic Packaging Technology (ICEPT) Pub Date : 2016-08-01 DOI:10.1109/ICEPT.2016.7583243

Xiang Sun, Yiping Huang, Junke Jiang, Q. Liang, R. Meng, Chun-Jian Tan, Qun Yang, Xanping Chen

{"title":"First-principles study of gas adsorptin on indium nitride monolayer as gas sensor applications","authors":"Xiang Sun, Yiping Huang, Junke Jiang, Q. Liang, R. Meng, Chun-Jian Tan, Qun Yang, Xanping Chen","doi":"10.1109/ICEPT.2016.7583243","DOIUrl":null,"url":null,"abstract":"Using first-principles calculation within density functional theory, we study the gas (H2O, H2, H2S, and CO2) adsorption properties of single-layer indium nitride (InN). The four different adsorption sites (Bridge, In, N, Hollow) are chosen to investigate and the most sensitive adsorption site is found (N site for H2 and H2O gases; In site for H2S; center site for CO2) based on the adsorption energy, band gap and charge transfer. Through our research, the results indicate that InN is sensitive to NH3 and H2O. It is shown that H2 gas molecules act as charge acceptors for the monolayer, except H2S, H2O adsorption which are found to be a charge donor. We perform a perpendicular electric field to the system and find its enhancement effect for adsorption energy of gas adsorption. Our theoretical results indicates that monolayer InN is a promising candidate for gas sensing applications.","PeriodicalId":6881,"journal":{"name":"2016 17th International Conference on Electronic Packaging Technology (ICEPT)","volume":"73 1","pages":"767-770"},"PeriodicalIF":0.0000,"publicationDate":"2016-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"2016 17th International Conference on Electronic Packaging Technology (ICEPT)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/ICEPT.2016.7583243","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}

引用次数: 2

Abstract

Using first-principles calculation within density functional theory, we study the gas (H₂O, H₂, H₂S, and CO₂) adsorption properties of single-layer indium nitride (InN). The four different adsorption sites (Bridge, In, N, Hollow) are chosen to investigate and the most sensitive adsorption site is found (N site for H₂ and H₂O gases; In site for H₂S; center site for CO₂) based on the adsorption energy, band gap and charge transfer. Through our research, the results indicate that InN is sensitive to NH₃ and H₂O. It is shown that H₂ gas molecules act as charge acceptors for the monolayer, except H₂S, H₂O adsorption which are found to be a charge donor. We perform a perpendicular electric field to the system and find its enhancement effect for adsorption energy of gas adsorption. Our theoretical results indicates that monolayer InN is a promising candidate for gas sensing applications.

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

氮化铟单层气体吸附在气体传感器上的第一性原理研究

利用密度泛函理论中的第一性原理计算，研究了单层氮化铟(InN)对气体(H2O、H2、H2S和CO2)的吸附性能。选择4种不同的吸附位点(Bridge、In、N、Hollow)进行研究，发现对H2和H2O气体最敏感的吸附位点为N位点;现场为H2S;基于吸附能、带隙和电荷转移。通过我们的研究，结果表明，InN对NH3和H2O敏感。结果表明，除H2S、H2O为电荷供体外，H2气体分子为单分子膜的电荷受体。对系统施加垂直电场，发现其对气体吸附能的增强作用。我们的理论结果表明，单层InN是气体传感应用的一个有前途的候选者。

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

2016 17th International Conference on Electronic Packaging Technology (ICEPT)

自引率

0.00%

发文量