Effect of surface doping on the band structure of graphene: a DFT study
Various techniques, like doping, vacancy creation, strain engineering are tried to open a gap in the bandstructure of graphene and in some cases the gap has opened up. However, when the gap opens up the Dirac cones disappear. Without Dirac cones, graphene loses all its novelty. So opening a gap in g...
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| Veröffentlicht in: | Journal of materials science. Materials in electronics 2016-03, Vol.27 (3), p.2728-2740 |
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| container_title | Journal of materials science. Materials in electronics |
| container_volume | 27 |
| creator | Iyakutti, K. Kumar, E. Mathan Lakshmi, I. Thapa, Ranjit Rajeswarapalanichamy, R. Surya, V. J. Kawazoe, Y. |
| description | Various techniques, like doping, vacancy creation, strain engineering are tried to open a gap in the bandstructure of graphene and in some cases the gap has opened up. However, when the gap opens up the Dirac cones disappear. Without Dirac cones, graphene loses all its novelty. So opening a gap in graphene, retaining Dirac cones has become a challenging task. We, through first principles study using Density Functional theory, have done band gap tuning investigations. We have succeeded in opening the band gap, retaining the Dirac cones. Surface doping (adsorption) of various elements are tried and finally surface doping of sulfur is found to induce band gap opening in graphene. The Dirac cones are retained and the graphene is now a semiconductor with fast moving massless Dirac Fermions. We are reporting this type of calculations for the first time. |
| doi_str_mv | 10.1007/s10854-015-4083-z |
| format | Article |
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| source | Springer Nature - Complete Springer Journals |
| subjects | Characterization and Evaluation of Materials Chemistry and Materials Science Cones Doping Graphene Materials Science Optical and Electronic Materials Semiconductors Sulfur Surface chemistry Tuning |
| title | Effect of surface doping on the band structure of graphene: a DFT study |
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