Ab initio studies of isolated boron substitutional defects in graphane

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dc.contributor.author Mapasha, Refilwe Edwin
dc.contributor.author Chetty, Nithaya
dc.date.accessioned 2018-10-16T10:30:10Z
dc.date.available 2018-10-16T10:30:10Z
dc.date.issued 2017
dc.description.abstract We have systematically studied energetics, structural and electronic properties of di erent con gurations of the B atoms substituting C-H pairs located on a single hexagonal ring in a graphane system using the rst-principles density functional theory (DFT). A total number of 12 distinct B dopants con gurations were identi ed and characterized. Based on the formation energy analysis, we found that relative stability of B dopants depends greatly on the defect con gurations. Our results suggest that the B substitutions prefer to be distributed randomly but avoiding the formation of homo-elemental B-B bonds in a graphane system, at any concentration. Generally, the values of band gap decrease as the number of B dopants increases, but the low energy con gurations have large band gaps compared to those that have homo-elemental bonds. As a result, the band gap of graphane can be ne tuned through the change in the structural arrangement of B atoms. The adequate control of the electronic structure of graphane through doping should be essential for technological device applications. en_ZA
dc.description.department Physics en_ZA
dc.description.librarian am2018 en_ZA
dc.description.sponsorship The National Research Foundation (NRF) of South Africa (Grant number 88246). en_ZA
dc.description.uri http://iopscience.iop.org/1742-6596 en_ZA
dc.identifier.citation Mapasha R.E. & Chetty N. 2017 Ab initio studies of isolated boron substitutional defects in graphane. Journal of Physics: Conference series. 905 : 12032. en_ZA
dc.identifier.issn 1742-6588 (print)
dc.identifier.issn 1742-6596 (online)
dc.identifier.other 10.1088/1742-6596/905/1/012032
dc.identifier.uri http://hdl.handle.net/2263/66912
dc.language.iso en en_ZA
dc.publisher IOP Publishing Limited en_ZA
dc.rights © IOP Publishing Ltd. This is an open access article distributed under the Creative Commons Attribution License. en_ZA
dc.subject C-H pairs en_ZA
dc.subject Graphane en_ZA
dc.subject B atoms en_ZA
dc.subject Density functional theory (DFT) en_ZA
dc.subject Energy gap en_ZA
dc.subject Substitutional defects en_ZA
dc.subject Structural arrangement en_ZA
dc.subject Electronic properties en_ZA
dc.subject Structural properties en_ZA
dc.subject Relative stabilities en_ZA
dc.subject Low energy configurations en_ZA
dc.subject Formation energy en_ZA
dc.subject Defect configurations en_ZA
dc.subject Electronic structure en_ZA
dc.subject Electronic properties en_ZA
dc.subject Computation theory en_ZA
dc.title Ab initio studies of isolated boron substitutional defects in graphane en_ZA
dc.type Article en_ZA


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