Computational Investigation of the Electronic and Optical Properties of Planar Ga-Doped Graphene
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 c...
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| Format: | Article |
| Language: | English |
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Wiley
2015-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2015/635019 |
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| author | Nicole Creange Costel Constantin Jian-Xin Zhu Alexander V. Balatsky Jason T. Haraldsen |
| author_facet | Nicole Creange Costel Constantin Jian-Xin Zhu Alexander V. Balatsky Jason T. Haraldsen |
| author_sort | Nicole Creange |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-bf905fc5f8b84ec5a4991f6c03707e8b |
| institution | Kabale University |
| issn | 1687-8108 1687-8124 |
| language | English |
| publishDate | 2015-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-bf905fc5f8b84ec5a4991f6c03707e8b2025-02-03T01:20:53ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242015-01-01201510.1155/2015/635019635019Computational Investigation of the Electronic and Optical Properties of Planar Ga-Doped GrapheneNicole Creange0Costel Constantin1Jian-Xin Zhu2Alexander V. Balatsky3Jason T. Haraldsen4Department of Physics and Astronomy, James Madison University, Harrisonburg, VA 22807, USADepartment of Physics and Astronomy, James Madison University, Harrisonburg, VA 22807, USATheoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USAInstitute of Material Science, Los Alamos National Laboratory, Los Alamos, NM 87545, USADepartment of Physics and Astronomy, James Madison University, Harrisonburg, VA 22807, USAWe 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.http://dx.doi.org/10.1155/2015/635019 |
| spellingShingle | Nicole Creange Costel Constantin Jian-Xin Zhu Alexander V. Balatsky Jason T. Haraldsen Computational Investigation of the Electronic and Optical Properties of Planar Ga-Doped Graphene Advances in Condensed Matter Physics |
| title | Computational Investigation of the Electronic and Optical Properties of Planar Ga-Doped Graphene |
| title_full | Computational Investigation of the Electronic and Optical Properties of Planar Ga-Doped Graphene |
| title_fullStr | Computational Investigation of the Electronic and Optical Properties of Planar Ga-Doped Graphene |
| title_full_unstemmed | Computational Investigation of the Electronic and Optical Properties of Planar Ga-Doped Graphene |
| title_short | Computational Investigation of the Electronic and Optical Properties of Planar Ga-Doped Graphene |
| title_sort | computational investigation of the electronic and optical properties of planar ga doped graphene |
| url | http://dx.doi.org/10.1155/2015/635019 |
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