Y. Hidayat, F. Rahmawati, E. Heraldy, K. Nugrahaningtyas, I. Nurcahyo
{"title":"硫(S)掺杂和K+吸附对石墨烯电子性能的影响:DFTB方法研究","authors":"Y. Hidayat, F. Rahmawati, E. Heraldy, K. Nugrahaningtyas, I. Nurcahyo","doi":"10.25077/jrk.v13i2.485","DOIUrl":null,"url":null,"abstract":"A study on the effect of S doping and K+ adsorption to the electronic properties of graphene has been conducted by DFTB (Density Functional Tight Binding) calculation. The supercell of 40 x 40 x 1 configured from the 4x4x1 unit cell of graphene was optimized. The calculation shows that the Fermi level of graphene shifted from -4.67 eV into -3.57 eV after S doping. In addition, the S presence caused the formation of gap within the Dirac K of valence band and conduction band. Meanwhile, K+ charge distribution was dominantly occurred within the S-graphene than the graphene.","PeriodicalId":33366,"journal":{"name":"Jurnal Riset Kimia","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2022-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The Effect Of Sulphur (S) Doping and K+ Adsorption To The Electronic Properties Of Graphene: A Study By DFTB Method\",\"authors\":\"Y. Hidayat, F. Rahmawati, E. Heraldy, K. Nugrahaningtyas, I. Nurcahyo\",\"doi\":\"10.25077/jrk.v13i2.485\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"A study on the effect of S doping and K+ adsorption to the electronic properties of graphene has been conducted by DFTB (Density Functional Tight Binding) calculation. The supercell of 40 x 40 x 1 configured from the 4x4x1 unit cell of graphene was optimized. The calculation shows that the Fermi level of graphene shifted from -4.67 eV into -3.57 eV after S doping. In addition, the S presence caused the formation of gap within the Dirac K of valence band and conduction band. Meanwhile, K+ charge distribution was dominantly occurred within the S-graphene than the graphene.\",\"PeriodicalId\":33366,\"journal\":{\"name\":\"Jurnal Riset Kimia\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-09-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Jurnal Riset Kimia\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.25077/jrk.v13i2.485\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Jurnal Riset Kimia","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.25077/jrk.v13i2.485","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
The Effect Of Sulphur (S) Doping and K+ Adsorption To The Electronic Properties Of Graphene: A Study By DFTB Method
A study on the effect of S doping and K+ adsorption to the electronic properties of graphene has been conducted by DFTB (Density Functional Tight Binding) calculation. The supercell of 40 x 40 x 1 configured from the 4x4x1 unit cell of graphene was optimized. The calculation shows that the Fermi level of graphene shifted from -4.67 eV into -3.57 eV after S doping. In addition, the S presence caused the formation of gap within the Dirac K of valence band and conduction band. Meanwhile, K+ charge distribution was dominantly occurred within the S-graphene than the graphene.