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Technical Report CMS-TR-20110901


Title Direct band gap opening in graphene by BN doping: Ab initio calculations
Author/s Prashant P. Shinde
Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India
and
Dr. Vijay Kumar Foundation, 1969 Sector 4, Gurgaon, 122001 Haryana, India


Vijay Kumar
Dr. Vijay Kumar Foundation, 1969 Sector 4, Gurgaon, 122001 Haryana, India
Abstract Ab-initio calculations on graphene doped with boron nitride (BN) nanoribbons and patches show opening of a band gap in all cases. The smallest width of graphene in these hybrid layers controls the band gap that varies slowly around ∼0.75 eV when the width of graphene region is in the range of 2 to 5 zigzag chains. Most interestingly the band gap is direct in all the cases we have studied and nearly the same for different doping if the smallest graphene width is the same. These results show the possibility of ultrathin hybrid semiconductor graphene with band gap similar to silicon and an additional attractive feature that it is direct.
Keywords
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Citing This Document Prashant P. Shinde, and Vijay Kumar , Direct band gap opening in graphene by BN doping: Ab initio calculations . Technical Report CMS-TR-20110901 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2011); available at http://cms.unipune.ac.in/reports/.
Notes, Published Reference, Etc. Published as Physical Review B 84, 125401 (2011)
Contact kumar AT vkf.in
Supplementary Material


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