Li states on a C–H vacancy in graphane : a first-principles study

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dc.contributor.author Mapasha, Refilwe Edwin
dc.contributor.author Molepo, M.P.
dc.contributor.author Chetty, Nithaya
dc.date.accessioned 2017-09-14T06:14:10Z
dc.date.available 2017-09-14T06:14:10Z
dc.date.issued 2017
dc.description.abstract Using a hybrid density functional theory approach, we have studied the effect of the interaction of a Li atom with a C–H pair vacancy defect (VCH) in a graphane monolayer on the thermodynamic stability, structural, magnetic and electronic properties, taking into account the effect of charge doping. We found that a Li atom and charge doping enhanced the thermodynamic stability of a VCH defective graphane monolayer. The Li–VCH system may likely act as a single deep donor, and can readily compensate the acceptor. The effects of Li introduce more occupied states in the band gap, and there exists strong hybridization between the C 2p states and Li 2s states at the vicinity of the Fermi level (EF) responsible for the large magnetic moment noted. The 1 charge doping (Li1 –VCH) further populates the occupied states in the band gap, shifting the EF towards the conduction band minimum. Consequently, the Li1 –VCH system possesses spintronic effects such as half-metallic ferromagnetic character and pronounced magnetism. The +1 charge doping (Li1+–VCH) removes some of the Li induced occupied states, slightly shifting the EF towards the valence band maximum leading to a reduction in the magnetic moment. Our findings give an explanation of the origin of magnetism in a VCH defective graphane system and suggest a possible practical way of controlling it. en_ZA
dc.description.department Physics en_ZA
dc.description.librarian am2017 en_ZA
dc.description.sponsorship The University of Pretoria, University of South Africa and the National Research Foundation (NRF). NC thanks the National Institute for Theoretical Physics (NIThep) for financial support. Remove selected en_ZA
dc.description.uri http://www.rsc.org/advances en_ZA
dc.identifier.citation Mapasha, R.E., Molepo, M.P. & Chetty, N. Li states on a C–H vacancy in graphane : a first-principles study. RSC Advances, 2017, 7, 39748-39757. en_ZA
dc.identifier.issn 2046-2069 (online)
dc.identifier.other 10.1039/c7ra06431d
dc.identifier.uri http://hdl.handle.net/2263/62261
dc.language.iso en en_ZA
dc.publisher Royal Society of Chemistry en_ZA
dc.rights © The Royal Society of Chemistry 2017 en_ZA
dc.subject Atoms en_ZA
dc.subject Lithium en_ZA
dc.subject Valence-band maximums en_ZA
dc.subject Vacancy defects en_ZA
dc.subject Magnetic and electronic properties en_ZA
dc.subject Hybrid density functional theory en_ZA
dc.subject Half-metallic en_ZA
dc.subject First-principles study en_ZA
dc.subject Ferromagnetic character en_ZA
dc.subject Conduction-band minimum en_ZA
dc.subject Vacancies en_ZA
dc.subject Thermodynamic stability en_ZA
dc.subject Monolayers en_ZA
dc.subject Magnetism en_ZA
dc.subject Magnetic moments en_ZA
dc.subject Energy gap en_ZA
dc.subject Electronic properties en_ZA
dc.subject Density functional theory en_ZA
dc.subject Defect density en_ZA
dc.title Li states on a C–H vacancy in graphane : a first-principles study en_ZA
dc.type Article en_ZA


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