from 28 June 2015 to 3 July 2015 (Africa/Johannesburg)
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SAIP2015 Proceeding published on 17 July 2016
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The effects of Li adatoms on defected graphane: A first-principles study

Presented by Dr. Edwin MAPASHA on 30 Jun 2015 from 16:10 to 18:00
Type: Poster Presentation
Session: Poster1
Track: Track A - Division for Physics of Condensed Matter and Materials
Board #: A.167

Abstract

Using density functional theory (DFT), we study the energetics, electronic and magnetic properties of lithium (Li) adatom on the hexagonal, bridge and vacancy sites of graphane. We find that Li is most thermodynamically stable on the vacancy site.The incorporation of Li enhance strong spin polarized states within the band gap of graphane, due to notable hybridization between Li-1s and C-2p states. Li on defected graphane exhibits half-metallic character with a magnetic moment of 2 Bohr magneton in the ferromagnetic states. Moreover, our calculated magnetic moment is mainly dominated by Li-1s and C-2p states. Lithium adatom on defected graphane is found to play an important role of defects in semiconductor which facilitate the tunability of the bandgap and also influence the magnetic ordering of localized states on the vacancy site.

Award

NO

Level

PHD

Supervisor

Nithaya Chetty, University of Pretoria

Paper

yes

Permission

YES

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