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Technical Report CMS-TR-20091105


Title Density Functional Investigations of Defect-Induced Mid-Gap States in Graphane
Author/s Bhalchandra S. Pujari
Centre for Modelling and Simulations, Savitribai Phule Pune University, Ganeshkhind, Pune-411 007, India


D. G. Kanhere
Department of Physics, Savitribai Phule Pune University, Ganeshkhind, Pune-411 007, India
Abstract We have carried out ab initio electronic structure calculations on graphane (hydrogenated graphene) having single and double vacancy defects. Our analysis of the density of states reveals 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 surrounding the vacancy. Interestingly, the placement and the number of such states is found to be sensitive to the distance between the vacancies. It turns out that such vacancies also induce a local magnetic moment.
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Citing This Document Bhalchandra S. Pujari, and D. G. Kanhere. , Density Functional Investigations of Defect-Induced Mid-Gap States in Graphane . Technical Report CMS-TR-20091105 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2009); available at http://cms.unipune.ernet.in/reports/.
Notes, Published Reference, Etc. Published as J. Phys. Chem. C 2009, 113, 21063–21067
Contact bspujari AT unipune.ac.in
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