10-14 July 2016
Africa/Johannesburg timezone
Paper Submission is Open!! Registration for CCP2016 Conference will be open at the registration desk @ St. George's Hotel reception area on Sunday 10 July / Welcome Dinner at 18:30 SAST.

Ab <i>initio</i> studies of isolated boron substitutional defects in graphane

11 Jul 2016, 16:30
Spartan 1

Spartan 1

Board: 081
Poster Presentation Poster Session


Dr Edwin Mapasha (University of Pretoria)

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We have systematically studied the energetics, electronic and structural properties of various configurations of B substituting CH pair located on a single hexagonal ring of graphane using first-principles calculations. The number of substitutional defects considered ranges from one to six B dopants and isomers are formed by choosing different doping sites for the same number of dopants. Based on the formation energy analysis, we found that isomers differ significantly in relative stability. For instance, meta and para isomers (B defects surrounded by C atoms) are energetically favourable, whereas the formation of B - B bond (ortho) is unstable. The density of states show a transition from semiconductor to metallic with increasing number of B dopants. This modulation of band gap, to a great extent, is an indication that B-doped graphane systems can be exploited for band gap-related applications.

Primary author

Dr Edwin Mapasha (University of Pretoria)


Prof. Nithaya Chetty (University of Pretoria)

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