Abstract
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.
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References
Novoselov, K.S., et al.: Electric field effect in atomically thin carbon films. Science 306, 666–669 (2004)
Berger, C., et al.: Electronic confinement and coherence in patterned epitaxial graphene. Science 312, 1191–1196 (2006)
Zhang, Y., et al.: Experimental observation of the quantum Hall effect and Berry’s phase in graphene. Nature 438, 201–204 (2005)
Castro, E.V., et al.: Biased bilayer graphene: semiconductor with a gap tunable by the electric field effect. Phys. Rev. Lett. 99, 216802 (2007)
Williams, J.R., et al.: Quantum Hall Effect in a gate-controlled p-n junction of graphene. Science 317, 638–641 (2007)
Young, A.F., Kim, P.: Quantum interference and Klein tunnelling in graphene heterojunctions. Nat. Phys. 5, 222–226 (2009)
Fujimoto, Y., Saito, S.: Structure and stability of hydrogen atom adsorbed on nitrogen-doped carbon nanotubes. J. Phys: Conf. Ser. 302, 012006 (2011)
Jeong, H.M., et al.: Nitrogen-doped graphene for high-performance ultracapacitors and the importance of nitrogen-doped sites at basal planes. Nano Lett. 11, 2472–2477 (2011)
Fujimoto, Y., Saito, S.: Hydrogen adsorption and anomalous electronic properties of nitrogen-doped graphene. J. Appl. Phys. 115, 153701 (2014)
Fujimoto, Y.: Formation, energetics, and electronic properties of graphene monolayer and bilayer doped with heteroatoms. Adv. Condens. Matter Phys. 2015, 571490 (2015)
Fujimoto, Y., Saito, S.: Electronic structures and stabilities of bilayer graphene doped with boron and nitrogen. Surf. Sci. 634, 57–61 (2015)
Liu, Z., et al.: Open and closed edges of graphene layers. Phys. Rev. Lett. 102, 015501 (2009)
Hohenberg, P., Kohn, W.: Inhomogeneous electron gas. Phys. Rev. 136, B864 (1964)
Troullier, N., Martins, J.L.: Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 43, 1993 (1991)
Kohn, W., Sham, L.J.: Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133 (1965)
Ceperley, D.M., Alder, B.J.: Ground state of the electron gas by a stochastic method. Phys. Rev. Lett. 45, 566 (1980)
Perdew, J.P., Zunger, A.: Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B 23, 5048 (1981)
Yamauchi, J., et al.: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 5586 (1996)
Tersoff, J., Hamann, D.R.: Theory of the scanning tunneling microscope. Phys. Rev. B 31, 805 (1985)
Okada, H., et al.: Detailed analysis of scanning tunneling microscopy images of the Si(001) reconstructed surface with buckled dimers. Phys. Rev. B 63, 195324 (2001)
Fujimoto, Y., et al.: Theoretical study on the scanning tunneling microscopy image of Cl-adsorbed Si(001). Jpn. J. Appl. Phys. 42, 5267–5268 (2003)
Fujimoto, Y., et al.: Images of scanning tunneling microscopy on the Si(001)-p(2 × 2) reconstructed surface. Mater. Trans. 42, 2247–2252 (2001)
Fujimoto, Y., Oshiyama, A.: Atomic structures and energetics of 90° dislocation cores in Ge films on Si(001). Phys. Rev. B 81, 205309 (2010)
Zhao, L., et al.: Local atomic and electronic structure of boron chemical doping in monolayer graphene. Nano Lett. 13, 4659 (2013)
Fujimoto, Y., Saito, S.: Formation, stabilities and electronic properties of nitrogen defects in graphene. Phys. Rev. B 84, 245446 (2011)
Zhao, L., et al.: Visualizing individual nitrogen dopants in monolayer graphene. Science 324, 999–1003 (2011)
Acknowledgments
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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Fujimoto, Y., Saito, S. (2017). Energetics and Scanning Tunneling Microscopy Images of B and N Defects in Graphene Bilayer. In: Oral, A., Bahsi Oral, Z. (eds) 3rd International Multidisciplinary Microscopy and Microanalysis Congress (InterM). Springer Proceedings in Physics, vol 186. Springer, Cham. https://doi.org/10.1007/978-3-319-46601-9_13
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DOI: https://doi.org/10.1007/978-3-319-46601-9_13
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