Dan Yang, D. Fang, Dengkui Wang, Jinhua Li, Yingjiao Zhai, X. Chu, Dandan Wang, Xiao-hua Wang, Haoxia Yan, X. Fang
{"title":"NO分子在As6/Sb6和Sb6/Bi6横向异质结构上吸附的第一性原理研究","authors":"Dan Yang, D. Fang, Dengkui Wang, Jinhua Li, Yingjiao Zhai, X. Chu, Dandan Wang, Xiao-hua Wang, Haoxia Yan, X. Fang","doi":"10.1002/pssr.202300184","DOIUrl":null,"url":null,"abstract":"Predicting and designing highly gas‐sensitive semiconductors is crucial for solving growing environmental problems. Herein, four lateral heterostructures (LHSs), As6/Sb6 AC‐/ZZ‐LHSs and Sb6/Bi6 AC‐/ZZ‐LHSs, are constructed. The adsorption of NO molecule on these LHSs is investigated using first‐principle calculations. The results indicate that the adsorption of NO molecule on As6/Sb6 LHS with armchair (AC) interface is physisorption, whereas NO molecule is chemically adsorbed on As6/Sb6 LHS with zigzag (ZZ) interface and Sb6/Bi6 AC‐/ZZ‐LHSs, with strong adsorption energy and large charge transfer. All LHSs act as charge donors for the NO molecule. Meanwhile, the adsorption of NO molecule causes a significant change in the electronic properties of As6/Sb6 ZZ‐LHS and Sb6/Bi6 AC‐/ZZ‐LHSs, which shows that these LHSs have great potential for application in NO gas sensors.","PeriodicalId":20059,"journal":{"name":"physica status solidi (RRL) – Rapid Research Letters","volume":"15 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2023-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First‐Principles Investigation of NO Molecule Adsorption on As6/Sb6 and Sb6/Bi6 Lateral Heterostructures\",\"authors\":\"Dan Yang, D. Fang, Dengkui Wang, Jinhua Li, Yingjiao Zhai, X. Chu, Dandan Wang, Xiao-hua Wang, Haoxia Yan, X. Fang\",\"doi\":\"10.1002/pssr.202300184\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Predicting and designing highly gas‐sensitive semiconductors is crucial for solving growing environmental problems. Herein, four lateral heterostructures (LHSs), As6/Sb6 AC‐/ZZ‐LHSs and Sb6/Bi6 AC‐/ZZ‐LHSs, are constructed. The adsorption of NO molecule on these LHSs is investigated using first‐principle calculations. The results indicate that the adsorption of NO molecule on As6/Sb6 LHS with armchair (AC) interface is physisorption, whereas NO molecule is chemically adsorbed on As6/Sb6 LHS with zigzag (ZZ) interface and Sb6/Bi6 AC‐/ZZ‐LHSs, with strong adsorption energy and large charge transfer. All LHSs act as charge donors for the NO molecule. Meanwhile, the adsorption of NO molecule causes a significant change in the electronic properties of As6/Sb6 ZZ‐LHS and Sb6/Bi6 AC‐/ZZ‐LHSs, which shows that these LHSs have great potential for application in NO gas sensors.\",\"PeriodicalId\":20059,\"journal\":{\"name\":\"physica status solidi (RRL) – Rapid Research Letters\",\"volume\":\"15 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-06-21\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"physica status solidi (RRL) – Rapid Research Letters\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1002/pssr.202300184\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"physica status solidi (RRL) – Rapid Research Letters","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1002/pssr.202300184","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
First‐Principles Investigation of NO Molecule Adsorption on As6/Sb6 and Sb6/Bi6 Lateral Heterostructures
Predicting and designing highly gas‐sensitive semiconductors is crucial for solving growing environmental problems. Herein, four lateral heterostructures (LHSs), As6/Sb6 AC‐/ZZ‐LHSs and Sb6/Bi6 AC‐/ZZ‐LHSs, are constructed. The adsorption of NO molecule on these LHSs is investigated using first‐principle calculations. The results indicate that the adsorption of NO molecule on As6/Sb6 LHS with armchair (AC) interface is physisorption, whereas NO molecule is chemically adsorbed on As6/Sb6 LHS with zigzag (ZZ) interface and Sb6/Bi6 AC‐/ZZ‐LHSs, with strong adsorption energy and large charge transfer. All LHSs act as charge donors for the NO molecule. Meanwhile, the adsorption of NO molecule causes a significant change in the electronic properties of As6/Sb6 ZZ‐LHS and Sb6/Bi6 AC‐/ZZ‐LHSs, which shows that these LHSs have great potential for application in NO gas sensors.
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