Defect charge states in Si doped hexagonal boron-nitride monolayer

dc.contributor.authorMapasha, Refilwe Edwin
dc.contributor.authorMolepo, Mahlanga P.
dc.contributor.authorAndrew, Richard Charles
dc.contributor.authorChetty, Nithaya
dc.contributor.emailedwin.mapasha@up.ac.zaen_ZA
dc.date.accessioned2016-03-11T08:44:44Z
dc.date.issued2016-02
dc.description.abstractWe perform ab initio density functional theory calculations to investigate the energetics, electronic and magnetic properties of isolated stoichiometric and non-stoichiometric substitutional Si complexes in a hexagonal boron-nitride monolayer. The Si impurity atoms substituting the boron atom sites SiB giving non-stoichiometric complexes are found to be the most energetically favourable, and are half-metallic and order ferromagnetically in the neutral charge state. We find that the magnetic moments and magnetization energies increase monotonically when Si defects form a cluster. Partial density of states and standard Mulliken population analysis indicate that the half-metallic character and magnetic moments mainly arise from the Si 3p impurity states. The stoichiometric Si complexes are energetically unfavorable and non-magnetic. When charging the energetically favourable non-stoichiometric Si complexes, we find that the formation energies strongly depend on the impurity charge states and Fermi level position. We also find that the magnetic moments and orderings are tunable by charge state modulation q = −2, −1, 0, +1, +2. The induced half-metallic character is lost (retained) when charging isolated (clustered) Si defect(s). This underlines the potential of a Si doped hexagonal boron-nitride monolayer for novel spin-based applications.en_ZA
dc.description.embargo2017-02-28
dc.description.librarianhb2015en_ZA
dc.description.sponsorshipUniversity of Pretoria, National Research Foundation (NRF) and National Institute of Theoretical Physics (NIThep).en_ZA
dc.description.urihttp://iopscience.iop.org0953-8984en_ZA
dc.identifier.citationMapasha, RE, Molepo, MP, Andrew, RC & Chetty, N 2016, 'Defect charge states in Si doped hexagonal boron-nitride monolayer', Journal of Physics : Condensed Matter, vol. 28, no. 5, art. no. 55501, pp. 1-10.en_ZA
dc.identifier.issn0953-8984 (print)
dc.identifier.issn1361-648X (online)
dc.identifier.other10.1088/0953-8984/28/5/055501
dc.identifier.urihttp://hdl.handle.net/2263/51797
dc.language.isoenen_ZA
dc.publisherIOP Publishingen_ZA
dc.rights© 2016 IOP Publishing Ltd.en_ZA
dc.subjectSi complexesen_ZA
dc.subjectCharge stateen_ZA
dc.subjectDensity functional theory (DFT)en_ZA
dc.subjectHalf-metallicen_ZA
dc.subjectFermi levelen_ZA
dc.titleDefect charge states in Si doped hexagonal boron-nitride monolayeren_ZA
dc.typePostprint Articleen_ZA

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