| AVS 60th International Symposium and Exhibition | |
| Graphene and Other 2D Materials Focus Topic | Thursday Sessions |
| Session GR-ThP |
| Session: | Graphene and Other 2D Materials Poster Session |
| Presenter: | T. Umeki, The University of Electro-Communications (UEC-Tokyo), Japan |
| Authors: | T. Umeki, The University of Electro-Communications (UEC-Tokyo), Japan J. Nakamura, The University of Electro-Communications (UEC-Tokyo), Japan |
| Correspondent: | Click to Email |
Graphene, a two-dimensional form of carbon with atoms arranged in a honeycomb lattice, has attracted enormous attention because of its unique electronic structures. To realize graphene-based electronics, modulation techniques of its electronic properties are indispensable. The most fundamental approach to tailor the electronic properties of graphene is doping. Nitrogen atoms can be doped into graphene using chemical vapor deposition or NH3 plasma exposure [1,2]. It has been confirmed that the nitrogen-doped graphene exhibits an n-type behavior [1,2]. However, there exists little knowledge about the well-defined atomic arrangements of nitrogen-doped graphene. In this work, we have investigated the energetic stability of boron- or nitrogen-doped graphene using first-principle calculations within the local density functional theory.
We have calculated the interaction energy between two substitutional N atoms. A (4 x 4) supercell for graphene is employed, in which two C atoms are replaced by N atoms. The interaction energy has been found to decrease with increasing distance between N atoms. It should be noted that N atoms prefer to locate at the third nearest neighbors with each other, as shown in the previous report [3].
Next, we have investigated the interaction energy for the homogeneously-arranged N-doped graphene using (n x n) and (n√3 x n√3)-R30 unit cells (n: integer), where substitutional N atoms form triangle or honeycomb grids on the graphene basal plane. It has been found that the interaction energy decreases with decreasing density of N atoms. However, anomalous stabilization is confirmed for the honeycomb-arranged N-doped graphene with N:C=1:3. We will also report on the band structures of N-doped and B-doped graphene.
[1] D. Wei et al., Nano Lett. 9, 1752 (2009)
[2] Y.-C. Lin et al., Appl. Phys. Lett. 96, 133110 (2010)
[3] Z. Hou et al., Phys. Rev. B 85, 165439 (2012)