{"title":"金与氮化硼纳米管相互作用的DFT研究","authors":"Ahad Khan Pyawarai","doi":"10.12691/IJP-8-2-2","DOIUrl":null,"url":null,"abstract":"In this work, structural and electronic properties of zigzag single-walled boron nitride nanotube (BNNT) are considered through density functional theory. In order to reduce the large band gap of BNNT, the effects of 2-5 Au atoms are reported as impurities in two different patterns. We selected two dispersions for Au atoms: one for the random dispersion and the other for the chain dispersion. Our results show that the chain modes have lower formation energy and their band gap is smaller, as well. We could tune the large band gap of BNNT from 5.96 eV to 0.41 eV in chain mode. In the random mode, the band gap could reach a minimum level of 1.01 eV.","PeriodicalId":22540,"journal":{"name":"The International Journal of Physics","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2020-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Interaction of Au and Boron Nitride Nanotube: A DFT Study\",\"authors\":\"Ahad Khan Pyawarai\",\"doi\":\"10.12691/IJP-8-2-2\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In this work, structural and electronic properties of zigzag single-walled boron nitride nanotube (BNNT) are considered through density functional theory. In order to reduce the large band gap of BNNT, the effects of 2-5 Au atoms are reported as impurities in two different patterns. We selected two dispersions for Au atoms: one for the random dispersion and the other for the chain dispersion. Our results show that the chain modes have lower formation energy and their band gap is smaller, as well. We could tune the large band gap of BNNT from 5.96 eV to 0.41 eV in chain mode. In the random mode, the band gap could reach a minimum level of 1.01 eV.\",\"PeriodicalId\":22540,\"journal\":{\"name\":\"The International Journal of Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2020-05-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The International Journal of Physics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.12691/IJP-8-2-2\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The International Journal of Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.12691/IJP-8-2-2","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Interaction of Au and Boron Nitride Nanotube: A DFT Study
In this work, structural and electronic properties of zigzag single-walled boron nitride nanotube (BNNT) are considered through density functional theory. In order to reduce the large band gap of BNNT, the effects of 2-5 Au atoms are reported as impurities in two different patterns. We selected two dispersions for Au atoms: one for the random dispersion and the other for the chain dispersion. Our results show that the chain modes have lower formation energy and their band gap is smaller, as well. We could tune the large band gap of BNNT from 5.96 eV to 0.41 eV in chain mode. In the random mode, the band gap could reach a minimum level of 1.01 eV.
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