Ab-initio Study on Gold Doped Graphene

Nigatu Desalegn; Tamirat Yibika; Takele Teshome Somano

doi:doi:10.11648/j.wjap.20251001.11

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Ab-initio Study on Gold Doped Graphene

Nigatu Desalegn^*, Tamirat Yibika, Takele Teshome Somano

Published in World Journal of Applied Physics (Volume 10, Issue 1)

Received: 31 August 2024 Accepted: 7 December 2024 Published: 17 January 2025

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Abstract

This thesis investigates the electronic structure of gold-doped Graphene using first-principles calculations based on density functional theory (DFT). Employing a plane wave pseudo potential approach, the research applies generalized gradient approximations (GGA) for the exchange-correlation potential. Geometry optimization was included in all calculations to ensure complete structural relaxation, enhancing the robustness of the results. A detailed analysis was conducted to establish convergence concerning kinetic energy cutoff and k-point mesh size. Graphene showed convergence at 30 Ray, allowing for reduced computational costs, and a uniform k-point mesh of 8 × 8 × 1 was used, yielding accurate charge density and a lattice constant of 2.476 Å. Notably, the band structure reveals that two bands intersect at the K-point, indicating unique zero-gap electronic characteristics in both pure and Au-doped Graphene, which exhibit semiconductor behavior with a minimal band gap linked to the gold atom. The density of states (DOS) plot confirms no overlap at the Fermi energy or a band gap between the valence and conduction bands, solidifying grapheme’s semiconducting nature. The band crossing at the Fermi level in the Au-doped Graphene super cell is particularly important, showing that the Fermi level shifts into the conduction band, with a notable DOS peak at the Fermi level indicative of strong interactions between the Au dopant and the Graphene matrix. Consequently, gold doping effectively alters the electronic properties of Graphene, rendering it semi-metallic. These findings contribute significantly to the fields of materials science and electronic applications.

Published in	World Journal of Applied Physics (Volume 10, Issue 1)
DOI	10.11648/j.wjap.20251001.11
Page(s)	1-20
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2025. Published by Science Publishing Group

Keywords

Graphene, Gold, Ab-initio, Electronic Properties, Structural Properties, Gold Doped Graphene, Density Functional Theory

References

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APA Style

Desalegn, N., Yibika, T., Somano, T. T. (2025). Ab-initio Study on Gold Doped Graphene. World Journal of Applied Physics, 10(1), 1-20. https://doi.org/10.11648/j.wjap.20251001.11

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ACS Style

Desalegn, N.; Yibika, T.; Somano, T. T. Ab-initio Study on Gold Doped Graphene. World J. Appl. Phys. 2025, 10(1), 1-20. doi: 10.11648/j.wjap.20251001.11

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AMA Style

Desalegn N, Yibika T, Somano TT. Ab-initio Study on Gold Doped Graphene. World J Appl Phys. 2025;10(1):1-20. doi: 10.11648/j.wjap.20251001.11

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@article{10.11648/j.wjap.20251001.11,
  author = {Nigatu Desalegn and Tamirat Yibika and Takele Teshome Somano},
  title = {Ab-initio Study on Gold Doped Graphene},
  journal = {World Journal of Applied Physics},
  volume = {10},
  number = {1},
  pages = {1-20},
  doi = {10.11648/j.wjap.20251001.11},
  url = {https://doi.org/10.11648/j.wjap.20251001.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.wjap.20251001.11},
  abstract = {This thesis investigates the electronic structure of gold-doped Graphene using first-principles calculations based on density functional theory (DFT). Employing a plane wave pseudo potential approach, the research applies generalized gradient approximations (GGA) for the exchange-correlation potential. Geometry optimization was included in all calculations to ensure complete structural relaxation, enhancing the robustness of the results. A detailed analysis was conducted to establish convergence concerning kinetic energy cutoff and k-point mesh size. Graphene showed convergence at 30 Ray, allowing for reduced computational costs, and a uniform k-point mesh of 8 × 8 × 1 was used, yielding accurate charge density and a lattice constant of 2.476 Å. Notably, the band structure reveals that two bands intersect at the K-point, indicating unique zero-gap electronic characteristics in both pure and Au-doped Graphene, which exhibit semiconductor behavior with a minimal band gap linked to the gold atom. The density of states (DOS) plot confirms no overlap at the Fermi energy or a band gap between the valence and conduction bands, solidifying grapheme’s semiconducting nature. The band crossing at the Fermi level in the Au-doped Graphene super cell is particularly important, showing that the Fermi level shifts into the conduction band, with a notable DOS peak at the Fermi level indicative of strong interactions between the Au dopant and the Graphene matrix. Consequently, gold doping effectively alters the electronic properties of Graphene, rendering it semi-metallic. These findings contribute significantly to the fields of materials science and electronic applications.},
 year = {2025}
}

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TY  - JOUR
T1  - Ab-initio Study on Gold Doped Graphene
AU  - Nigatu Desalegn
AU  - Tamirat Yibika
AU  - Takele Teshome Somano
Y1  - 2025/01/17
PY  - 2025
N1  - https://doi.org/10.11648/j.wjap.20251001.11
DO  - 10.11648/j.wjap.20251001.11
T2  - World Journal of Applied Physics
JF  - World Journal of Applied Physics
JO  - World Journal of Applied Physics
SP  - 1
EP  - 20
PB  - Science Publishing Group
SN  - 2637-6008
UR  - https://doi.org/10.11648/j.wjap.20251001.11
AB  - This thesis investigates the electronic structure of gold-doped Graphene using first-principles calculations based on density functional theory (DFT). Employing a plane wave pseudo potential approach, the research applies generalized gradient approximations (GGA) for the exchange-correlation potential. Geometry optimization was included in all calculations to ensure complete structural relaxation, enhancing the robustness of the results. A detailed analysis was conducted to establish convergence concerning kinetic energy cutoff and k-point mesh size. Graphene showed convergence at 30 Ray, allowing for reduced computational costs, and a uniform k-point mesh of 8 × 8 × 1 was used, yielding accurate charge density and a lattice constant of 2.476 Å. Notably, the band structure reveals that two bands intersect at the K-point, indicating unique zero-gap electronic characteristics in both pure and Au-doped Graphene, which exhibit semiconductor behavior with a minimal band gap linked to the gold atom. The density of states (DOS) plot confirms no overlap at the Fermi energy or a band gap between the valence and conduction bands, solidifying grapheme’s semiconducting nature. The band crossing at the Fermi level in the Au-doped Graphene super cell is particularly important, showing that the Fermi level shifts into the conduction band, with a notable DOS peak at the Fermi level indicative of strong interactions between the Au dopant and the Graphene matrix. Consequently, gold doping effectively alters the electronic properties of Graphene, rendering it semi-metallic. These findings contribute significantly to the fields of materials science and electronic applications.
VL  - 10
IS  - 1
ER  -

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Author Information

Nigatu Desalegn

College of Natural and Computational Science Department of Physics, Wolaita Sodo University, Sodo, Ethiopia

Contact Email
Tamirat Yibika

College of Natural and Computational Science Department of Physics, Wolaita Sodo University, Sodo, Ethiopia

Contact Email
Takele Teshome Somano

College of Natural and Computational Science Department of Physics, Wolaita Sodo University, Sodo, Ethiopia

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Plain Text BibTeX RIS

APA Style

Desalegn, N., Yibika, T., Somano, T. T. (2025). Ab-initio Study on Gold Doped Graphene. World Journal of Applied Physics, 10(1), 1-20. https://doi.org/10.11648/j.wjap.20251001.11

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ACS Style

Desalegn, N.; Yibika, T.; Somano, T. T. Ab-initio Study on Gold Doped Graphene. World J. Appl. Phys. 2025, 10(1), 1-20. doi: 10.11648/j.wjap.20251001.11

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AMA Style

Desalegn N, Yibika T, Somano TT. Ab-initio Study on Gold Doped Graphene. World J Appl Phys. 2025;10(1):1-20. doi: 10.11648/j.wjap.20251001.11

Copy | Download

@article{10.11648/j.wjap.20251001.11,
  author = {Nigatu Desalegn and Tamirat Yibika and Takele Teshome Somano},
  title = {Ab-initio Study on Gold Doped Graphene},
  journal = {World Journal of Applied Physics},
  volume = {10},
  number = {1},
  pages = {1-20},
  doi = {10.11648/j.wjap.20251001.11},
  url = {https://doi.org/10.11648/j.wjap.20251001.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.wjap.20251001.11},
  abstract = {This thesis investigates the electronic structure of gold-doped Graphene using first-principles calculations based on density functional theory (DFT). Employing a plane wave pseudo potential approach, the research applies generalized gradient approximations (GGA) for the exchange-correlation potential. Geometry optimization was included in all calculations to ensure complete structural relaxation, enhancing the robustness of the results. A detailed analysis was conducted to establish convergence concerning kinetic energy cutoff and k-point mesh size. Graphene showed convergence at 30 Ray, allowing for reduced computational costs, and a uniform k-point mesh of 8 × 8 × 1 was used, yielding accurate charge density and a lattice constant of 2.476 Å. Notably, the band structure reveals that two bands intersect at the K-point, indicating unique zero-gap electronic characteristics in both pure and Au-doped Graphene, which exhibit semiconductor behavior with a minimal band gap linked to the gold atom. The density of states (DOS) plot confirms no overlap at the Fermi energy or a band gap between the valence and conduction bands, solidifying grapheme’s semiconducting nature. The band crossing at the Fermi level in the Au-doped Graphene super cell is particularly important, showing that the Fermi level shifts into the conduction band, with a notable DOS peak at the Fermi level indicative of strong interactions between the Au dopant and the Graphene matrix. Consequently, gold doping effectively alters the electronic properties of Graphene, rendering it semi-metallic. These findings contribute significantly to the fields of materials science and electronic applications.},
 year = {2025}
}

Copy | Download

TY  - JOUR
T1  - Ab-initio Study on Gold Doped Graphene
AU  - Nigatu Desalegn
AU  - Tamirat Yibika
AU  - Takele Teshome Somano
Y1  - 2025/01/17
PY  - 2025
N1  - https://doi.org/10.11648/j.wjap.20251001.11
DO  - 10.11648/j.wjap.20251001.11
T2  - World Journal of Applied Physics
JF  - World Journal of Applied Physics
JO  - World Journal of Applied Physics
SP  - 1
EP  - 20
PB  - Science Publishing Group
SN  - 2637-6008
UR  - https://doi.org/10.11648/j.wjap.20251001.11
AB  - This thesis investigates the electronic structure of gold-doped Graphene using first-principles calculations based on density functional theory (DFT). Employing a plane wave pseudo potential approach, the research applies generalized gradient approximations (GGA) for the exchange-correlation potential. Geometry optimization was included in all calculations to ensure complete structural relaxation, enhancing the robustness of the results. A detailed analysis was conducted to establish convergence concerning kinetic energy cutoff and k-point mesh size. Graphene showed convergence at 30 Ray, allowing for reduced computational costs, and a uniform k-point mesh of 8 × 8 × 1 was used, yielding accurate charge density and a lattice constant of 2.476 Å. Notably, the band structure reveals that two bands intersect at the K-point, indicating unique zero-gap electronic characteristics in both pure and Au-doped Graphene, which exhibit semiconductor behavior with a minimal band gap linked to the gold atom. The density of states (DOS) plot confirms no overlap at the Fermi energy or a band gap between the valence and conduction bands, solidifying grapheme’s semiconducting nature. The band crossing at the Fermi level in the Au-doped Graphene super cell is particularly important, showing that the Fermi level shifts into the conduction band, with a notable DOS peak at the Fermi level indicative of strong interactions between the Au dopant and the Graphene matrix. Consequently, gold doping effectively alters the electronic properties of Graphene, rendering it semi-metallic. These findings contribute significantly to the fields of materials science and electronic applications.
VL  - 10
IS  - 1
ER  -

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