Y. Hidayat, F. Rahmawati, E. Heraldy, K. Nugrahaningtyas, I. Nurcahyo
{"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":" ","pages":""},"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}
引用次数: 0
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.
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