Defect charge states in Si doped hexagonal boron-nitride monolayer

Show simple item record Mapasha, Refilwe Edwin Molepo, Mahlanga P. Andrew, Richard Charles Chetty, Nithaya 2016-03-11T08:44:44Z 2016-02
dc.description.abstract We 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.embargo 2017-02-28
dc.description.librarian hb2015 en_ZA
dc.description.sponsorship University of Pretoria, National Research Foundation (NRF) and National Institute of Theoretical Physics (NIThep). en_ZA
dc.description.uri http://iopscience.iop.org0953-8984 en_ZA
dc.identifier.citation Mapasha, 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.issn 0953-8984 (print)
dc.identifier.issn 1361-648X (online)
dc.identifier.other 10.1088/0953-8984/28/5/055501
dc.language.iso en en_ZA
dc.publisher IOP Publishing en_ZA
dc.rights © 2016 IOP Publishing Ltd. en_ZA
dc.subject Si complexes en_ZA
dc.subject Charge state en_ZA
dc.subject Density functional theory (DFT) en_ZA
dc.subject Half-metallic en_ZA
dc.subject Fermi level en_ZA
dc.title Defect charge states in Si doped hexagonal boron-nitride monolayer en_ZA
dc.type Postprint Article en_ZA

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