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Ab initio modeling of graphene layer functionalized with boron and nitrogen
- Source :
- AIP Conference Proceedings.
- Publication Year :
- 2013
- Publisher :
- AIP, 2013.
-
Abstract
- We present a computational study of the phenomenon of opening the band gap in graphene by means of functionalization with boron and nitrogen atoms. For most of the considered structures, we observe a nonzero energy gap with the width slightly dependent on the concentration of the substituent atoms. Additionally, elastic properties for graphene functionalized with B/N atoms for concentrations of 2% and 4% have been predicted. N-substitution almost does not influence the elastic moduli of graphene, while changes caused by B-substitution are more remarkable.
Details
- ISSN :
- 0094243X
- Database :
- OpenAIRE
- Journal :
- AIP Conference Proceedings
- Accession number :
- edsair.doi...........5827160afff61962fd3be0cb11787be8