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

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dc.contributor.author Olaniyan, Okikiola
dc.contributor.author Mapasha, Refilwe Edwin
dc.contributor.author Momodu, Damilola Y.
dc.contributor.author Madito, M.J. (Moshawe)
dc.contributor.author Kahleed, A.A.
dc.contributor.author Ugbo, F.U.
dc.contributor.author Bello, Abdulhakeem
dc.contributor.author Barzegar, Farshad
dc.contributor.author Oyedotun, Kabir O.
dc.contributor.author Manyala, Ncholu I.
dc.date.accessioned 2017-05-10T06:13:19Z
dc.date.issued 2016-09
dc.description.abstract First 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.department Physics en_ZA
dc.description.embargo 2017-09-30
dc.description.librarian hb2017 en_ZA
dc.description.sponsorship The 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 selected en_ZA
dc.description.uri http://www.rsc.org/journals-books-databases/about-journals/rsc-advances en_ZA
dc.identifier.citation Olaniyan, 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.issn 2046-2069
dc.identifier.other 10.1039/c6ra17640b
dc.identifier.uri http://hdl.handle.net/2263/60303
dc.language.iso en en_ZA
dc.publisher Royal Society of Chemistry en_ZA
dc.rights © The Royal Society of Chemistry 2016 en_ZA
dc.subject Graphene en_ZA
dc.subject Electronic structure en_ZA
dc.subject Density functional theory (DFT) en_ZA
dc.title Exploring the stability and electronic structure of beryllium and sulphur co-doped graphene : a first principles study en_ZA
dc.type Postprint Article en_ZA


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