{"title":"氮化铟单层气体吸附在气体传感器上的第一性原理研究","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 (H<sub>2</sub>O, H<sub>2</sub>, H<sub>2</sub>S, and CO<sub>2</sub>) 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 H<sub>2</sub> and H<sub>2</sub>O gases; In site for H<sub>2</sub>S; center site for CO<sub>2</sub>) based on the adsorption energy, band gap and charge transfer. Through our research, the results indicate that InN is sensitive to NH<sub>3</sub> and H<sub>2</sub>O. It is shown that H<sub>2</sub> gas molecules act as charge acceptors for the monolayer, except H<sub>2</sub>S, H<sub>2</sub>O 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":"{\"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 (H<sub>2</sub>O, H<sub>2</sub>, H<sub>2</sub>S, and CO<sub>2</sub>) 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 H<sub>2</sub> and H<sub>2</sub>O gases; In site for H<sub>2</sub>S; center site for CO<sub>2</sub>) based on the adsorption energy, band gap and charge transfer. Through our research, the results indicate that InN is sensitive to NH<sub>3</sub> and H<sub>2</sub>O. It is shown that H<sub>2</sub> gas molecules act as charge acceptors for the monolayer, except H<sub>2</sub>S, H<sub>2</sub>O 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}","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}
First-principles study of gas adsorptin on indium nitride monolayer as gas sensor applications
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.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
