Electronic structure of graphene functionalized with boron and nitrogen

  title={Electronic structure of graphene functionalized with boron and nitrogen},
  author={Magdalena Woińska and Karolina Z. Milowska and Jacek A. Majewski},
  journal={Physica Status Solidi (c)},
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of the density functional theory. We calculate the binding energies of the functionalized systems, changes in the morphology caused by functionalization, and further the band gap energy as a function of the concentration of dopants. Moreover, we address the… 
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The dependence of the maximum, minimum and averaged band gap (with standard deviation indicated) for the N-functionalized graphene on the concentration of N atoms