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Technical Report CMS-TR-20100918


Title A systematic study of electronic structure from graphene to graphane
Author/s Prachi Chandrachud
Department of Physics, Savitribai Phule Pune University, Pune 411 007 India

Bhalchandra S. Pujari
Department of Physics, Savitribai Phule Pune University, Pune 411 007 India


Soumyajyoti Haldar
Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India


Biplab Sanyal
Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala 75120, Sweden


D. G. Kanhere
Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India

Department of Physics, Savitribai Phule Pune University, Pune 411 007 India
Abstract While graphene is a semi-metal, a recently synthesized hydrogenated graphene called graphane is an insulator. We have probed the transformation of graphene upon hydrogenation to graphane within the framework of density functional theory. By analysing the electronic structure for 18 different hydrogen concentrations, we bring out some novel features of this transition. Our results show that the hydrogenation favours clustered configurations leading to the formation of compact islands. The analysis of the charge density and electron localization function (ELF) indicates that, as hydrogen coverage increases, the semi-metal turns into a metal, showing a delocalized charge density, then transforms into an insulator. The metallic phase is spatially inhomogeneous in the sense it contains islands of insulating regions formed by hydrogenated carbon atoms and metallic channels formed by contiguous bare carbon atoms. It turns out that it is possible to pattern the graphene sheet to tune the electronic structure. For example, removal of hydrogen atoms along the diagonal of the unit cell, yielding an armchair pattern at the edge, gives rise to a bandgap of 1.4 eV. We also show that a weak ferromagnetic state exists even for a large hydrogen coverage whenever there is a sublattice imbalance in the presence of an odd number of hydrogen atoms.
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Citing This Document Prachi Chandrachud, Bhalchandra S. Pujari, Soumyajyoti Haldar, Biplab Sanyal, and D. G. Kanhere , A systematic study of electronic structure from graphene to graphane . Technical Report CMS-TR-20100918 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2010); available at http://cms.unipune.ac.in/reports/.
Notes, Published Reference, Etc. Published as J. Phys.: Condens. Matter 22 (2010) 465502
Contact prachiavi AT gmail.com, shaldar AT physics.unipune.ac.in
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