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dc.contributor.author | Mapasha, Refilwe Edwin![]() |
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dc.contributor.author | Chetty, Nithaya![]() |
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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 |