Exploring the stability and electronic structure of beryllium and sulphur co-doped graphene : a first principles study

dc.contributor.authorOlaniyan, Okikiola
dc.contributor.authorMapasha, Refilwe Edwin
dc.contributor.authorMomodu, Damilola Y.
dc.contributor.authorMadito, M.J. (Moshawe)
dc.contributor.authorKahleed, A.A.
dc.contributor.authorUgbo, F.U.
dc.contributor.authorBello, Abdulhakeem
dc.contributor.authorBarzegar, Farshad
dc.contributor.authorOyedotun, Kabir Oyeniran
dc.contributor.authorManyala, Ncholu I.
dc.contributor.emailncholu.manyala@up.ac.zaen_ZA
dc.date.accessioned2017-05-10T06:13:19Z
dc.date.issued2016-09
dc.description.abstractFirst principles density functional theory (DFT) calculations have been performed to explore the stability, structural and electronic properties of Be and S codoped graphene sheets. The band-gap of graphene has been tuned by co-doping with beryllium and sulphur at different sites. The results show that by codoping graphene with Be and S, the band-gap increases from zero up to 0.58 eV depending on the doping sites. The cohesive and the formation energies of the systems were also determined. All the isomers formed by exploring different doping sites differ notably in stability, bond length and band-gap. Nevertheless, the planar structure of all the systems investigated was preserved even after geometry optimisation. Majority of the isomers that correspond to co-doping at non-equivalent sites favour higher band-gap opening, but lesser stability, than the other set of isomers with equivalent doping sites. Bader charge analysis was adopted to account for charges distribution in the systems. As a result of the difference in electronegativity among carbon atoms and the impurities, it was observed that electrons accumulation occurred more on the carbon atoms in the proximity of Be and S than at any other position in the graphitic systems investigated.en_ZA
dc.description.departmentPhysicsen_ZA
dc.description.embargo2017-09-30
dc.description.librarianhb2017en_ZA
dc.description.sponsorshipThe South African Research Chairs Initiative of the Department of Science and Technology and National Research Foundation (NRF) of South Africa (Grant No. 97994). O. Okikiola acknowledges the financial support from NRF and the University of Pretoria for his PhD studies. Remove selecteden_ZA
dc.description.urihttp://www.rsc.org/journals-books-databases/about-journals/rsc-advancesen_ZA
dc.identifier.citationOlaniyan, O, Mapasha, RE, Momodu, DY, Madito, MJ, Khaleed, AA, Ugbo, FU, Bello, A, Barzegar, F, Oyedotun, K & Manyala NI 2016, 'Exploring the stability and electronic structure of beryllium and sulphur co-doped graphene: a first principles study', RSC Advances, vol. 6, no. 91, pp. 88392-88402.en_ZA
dc.identifier.issn2046-2069
dc.identifier.other10.1039/c6ra17640b
dc.identifier.urihttp://hdl.handle.net/2263/60303
dc.language.isoenen_ZA
dc.publisherRoyal Society of Chemistryen_ZA
dc.rights© The Royal Society of Chemistry 2016en_ZA
dc.subjectGrapheneen_ZA
dc.subjectElectronic structureen_ZA
dc.subjectDensity functional theory (DFT)en_ZA
dc.titleExploring the stability and electronic structure of beryllium and sulphur co-doped graphene : a first principles studyen_ZA
dc.typePostprint Articleen_ZA

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