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Advances in Condensed Matter Physics
Volume 2015 (2015), Article ID 635019, 7 pages
Research Article

Computational Investigation of the Electronic and Optical Properties of Planar Ga-Doped Graphene

1Department of Physics and Astronomy, James Madison University, Harrisonburg, VA 22807, USA
2Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
3Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
4Institute of Material Science, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
5Nordic Institute for Theoretical Physics, KTH Royal Institute of Technology and Stockholm University, Roslagstullsbacken 23, 106 91 Stockholm, Sweden

Received 3 June 2015; Accepted 21 July 2015

Academic Editor: Sergei Sergeenkov

Copyright © 2015 Nicole Creange et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


We simulate the optical and electrical responses in gallium-doped graphene. Using density functional theory with a local density approximation, we simulate the electronic band structure and show the effects of impurity doping (0–3.91%) in graphene on the electron density, refractive index, optical conductivity, and extinction coefficient for each doping percentage. Here, gallium atoms are placed randomly (using a 5-point average) throughout a 128-atom sheet of graphene. These calculations demonstrate the effects of hole doping due to direct atomic substitution, where it is found that a disruption in the electronic structure and electron density for small doping levels is due to impurity scattering of the electrons. However, the system continues to produce metallic or semimetallic behavior with increasing doping levels. These calculations are compared to a purely theoretical 100% Ga sheet for comparison of conductivity. Furthermore, we examine the change in the electronic band structure, where the introduction of gallium electronic bands produces a shift in the electron bands and dissolves the characteristic Dirac cone within graphene, which leads to better electron mobility.