TY - JOUR
T1 - Effect of surface doping on the band structure of graphene
T2 - a DFT study
AU - Iyakutti, K.
AU - Kumar, E. Mathan
AU - Lakshmi, I.
AU - Thapa, Ranjit
AU - Rajeswarapalanichamy, R.
AU - Surya, V. J.
AU - Kawazoe, Y.
N1 - Funding Information:
One of the Authors KI is thankful to AOARD for the financial support through a project (AOARD-144007) and gratefully acknowledges SR16000 supercomputing resources from the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University. RT and SS thank Science and Engineering Research Board (SERB), India for the financial support (Grant No: SB/FTP/PS028/2013). RT thanks SRM Research Institute, SRM University for providing supercomputing facility and financial support. One of the authors (Y. K.) thanks the Russian Megagrant Project No. 14.B25.31.0030 “New energy technologies and energy carriers” for supporting the present research.
Publisher Copyright:
© 2015, Springer Science+Business Media New York.
PY - 2016/3/1
Y1 - 2016/3/1
N2 - 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.
AB - 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.
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U2 - 10.1007/s10854-015-4083-z
DO - 10.1007/s10854-015-4083-z
M3 - Article
AN - SCOPUS:84957842531
SN - 0957-4522
VL - 27
SP - 2728
EP - 2740
JO - Journal of Materials Science: Materials in Electronics
JF - Journal of Materials Science: Materials in Electronics
IS - 3
ER -