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      Electronic structure of graphene functionalized with boron and nitrogen

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          Abstract

          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 problem of possible clustering of dopants at a given concentration. We define the clustering parameter to quantify the dependence of the properties of the functionalized systems on the distribution of B/N atoms. We show that clustering of B/N atoms in graphene is energetically unfavorable in comparison to the homogenous distribution of dopants. For most of the structures, we observe a nonzero energy gap that is only slightly dependent on the concentration of the substituent atoms.

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          Most cited references 3

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          Self-Consistent Equations Including Exchange and Correlation Effects

           Kurt W. Kohn,  L. Sham (1965)
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            Inhomogeneous Electron Gas

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              The rise of graphene.

              Graphene is a rapidly rising star on the horizon of materials science and condensed-matter physics. This strictly two-dimensional material exhibits exceptionally high crystal and electronic quality, and, despite its short history, has already revealed a cornucopia of new physics and potential applications, which are briefly discussed here. Whereas one can be certain of the realness of applications only when commercial products appear, graphene no longer requires any further proof of its importance in terms of fundamental physics. Owing to its unusual electronic spectrum, graphene has led to the emergence of a new paradigm of 'relativistic' condensed-matter physics, where quantum relativistic phenomena, some of which are unobservable in high-energy physics, can now be mimicked and tested in table-top experiments. More generally, graphene represents a conceptually new class of materials that are only one atom thick, and, on this basis, offers new inroads into low-dimensional physics that has never ceased to surprise and continues to provide a fertile ground for applications.
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                Author and article information

                Journal
                16 January 2013
                Article
                10.1002/pssc.201200911
                1301.3956

                http://arxiv.org/licenses/nonexclusive-distrib/1.0/

                Custom metadata
                Phys. Status Solidi C, 10(7-8), 1167-1171 (2013)
                accepted in Physica Status Solidi
                cond-mat.mtrl-sci cond-mat.mes-hall

                Condensed matter, Nanophysics

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