Energetics and Scanning Tunneling Microscopy Images of B and N Defects in Graphene Bilayer
We report energetics and scanning tunneling microscopy (STM) images of boron and nitrogen defects in bilayer graphene using a first-principles density-functional study. It is found that the formation energies of N-doped AB-stacked bilayer graphene depend on the substitution sites, while those of B-doped one possess almost the same values without depending on the substitution sites. The STM images of B and N defects in not only AB-stacked but also AA-stacked bilayer graphene are calculated. The STM images near B and N defects in upper layers of AA- as well as AB-stacked bilayer graphenes are found to be similar to each other, whereas those of undoped lower layers show different images.
KeywordsGraphene Doping STM images First-principles calculations
This work was supported by MEXT Elements Strategy Initiative to Form Core Research Center through Tokodai Institute for Element Strategy, JSPS KAKENHI Grant Numbers JP26390062 and JP25107005. Computations were partly done at Institute for Solid State Physics, the University of Tokyo, at Cybermedia Center of Osaka University, and at Global Scientific Information and Computing Center of the Tokyo Institute of Technology.
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