Physical properties of heteroatom doped graphene monolayers in relation to supercapacitive performance

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dc.contributor.authorBharti
dc.contributor.authorKarayel, Arzu
dc.contributor.authorGupta, Meenal
dc.contributor.authorAhmad, Gulzar
dc.contributor.authorKumar, Yogesh
dc.contributor.authorSharma, Shatendra
dc.date.accessioned2021-11-01T15:05:16Z
dc.date.available2021-11-01T15:05:16Z
dc.date.issued2020
dc.department[Belirlenecek]
dc.description.abstractElectrodes fabricated using graphene are quite promising for electric double layer capacitors. However graphene has the limitations of low 'Quantum Capacitance (QC)' near fermi level due to the presence of Dirac point that can be modified by doping graphene with suitable dopant. The density functional theory DFT calculations are performed for doped graphene using Boron, Sulphur and phosphorus as dopants to improve the quantum capacitance of electrodes fabricated using graphene. The calculations are performed at temperatures of 233, 300 and 353 degrees K. From present calculations no significant temperature dependence of quantum capacitance is observed, however a marked increase in QC of value above 58Fcm(-2) is seen. Forphosphorus and Sulphur doped graphene a significant energy gap shift of similar to 1.5 eV from the Fermi level is observed that significantly increases the QC at Fermi level to a high value of similar to 35 mu Fcm(-2). With boron dopant as well, a shift of energy gap similar to 1.25eV from the Fermi level is observed. The shift in Dirac point increases quantum capacitance at Fermi level that in turn can increase the energy density of supercapacitor remarkably. The effect of increasing doping concentration on quantum capacitance is also investigated. These results suggest that doping of graphene may result in significant increase in QC near Fermi level, if the dopants are selected carefully depending upon the use of graphene as a positive or negative electrode. The results of these calculations reveal that the problem of low QC of graphene in the range of interest can be addressed by modifying itssurface and structure chemistry which may increase energy density in supercapacitors.
dc.description.sponsorshipSERB Department of Science and Technology (Government of India) [ECR/2016/001871]en_US
dc.description.sponsorshipThe authors would like to acknowledge University Science and Instrumentation Centre, USIC, JNU, Delhi for providing the computing resources. Authors acknowledge the financial support received from the SERB Department of Science and Technology (Government of India) file no. ECR/2016/001871. The numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM (TURKEY), High Performance and Grid Computing Centre (TRUBA resources).en_US
dc.identifier.endpage891en_US
dc.identifier.issn0019-5596
dc.identifier.issn0975-1041
dc.identifier.issue12en_US
dc.identifier.startpage885en_US
dc.identifier.urihttps://hdl.handle.net/11491/7202
dc.identifier.volume58en_US
dc.identifier.wosWOS:000593208300006
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.institutionauthor[Belirlenecek]
dc.language.isoen
dc.publisherNatl Inst Science Communication-Niscair
dc.relation.ispartofIndian Journal Of Pure & Applied Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectQuantum capacitanceen_US
dc.subjectGrapheneen_US
dc.subjectDensity of Statesen_US
dc.subjectBand Structureen_US
dc.subjectSupercapacitoren_US
dc.titlePhysical properties of heteroatom doped graphene monolayers in relation to supercapacitive performance
dc.typeArticle

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