Density functional investigations of defect induced mid-gap states in graphane

Details Density functional investigations of defect induced mid-gap states in graphane Density functional investigations of defect induced mid-gap states in graphane

2009-08-19

arxiv.org/abs/0908.2730v1

J. Phys. Chem. C, 2009, 113 (50), pp 21063-21067

Physics

Condensed Matter

Materials Science

15 pages

Scientific paper

10.1021/jp907640t

We have carried out ab initio electronic structure calculations on graphane (hydrogenated graphene) with single and double vacancy defects. Our analysis of the density of states reveal that such vacancies induce the mid gap states and modify the band gap. The induced states are due to the unpaired electrons on carbon atoms. Interestingly the placement and the number of such states is found to be sensitive to the distance between the vacancies. Furthermore we also found that in most of the cases the vacancies induce a local magnetic moment.

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